butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride

C51H84Cl2N16O14 — CID 159485074

IUPACbutan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
SMILESC.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OON1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H20N4O4.C13H20N4O4.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.CH4.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-13(2,3)20-21-16-8-6-15(7-9-16)11-4-5-12(14-10-11)17(18)19;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;1H4;1H
InChIKeyPZJKEYCYLXFUBU-UHFFFAOYSA-N
MW1216.24 g/mol
LogP6.49
Rot. Bonds11

About butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride

butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride (PubChem CID 159485074) has the molecular formula C51H84Cl2N16O14 and a molecular weight of 1216.24 g/mol. Its IUPAC name is butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride.

Molecular Properties

Compound Namebutan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
PubChem CID159485074
Molecular FormulaC51H84Cl2N16O14
Molecular Weight1216.24 g/mol
Exact Mass1214.57
IUPAC Namebutan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride
SMILESC.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OON1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C14H20N4O4.C13H20N4O4.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.CH4.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-13(2,3)20-21-16-8-6-15(7-9-16)11-4-5-12(14-10-11)17(18)19;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;1H4;1H
InChIKeyPZJKEYCYLXFUBU-UHFFFAOYSA-N
XLogP6.49
TPSA361.63 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.24
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267
tert-butyl 4-[(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine
CID 91548346
1-(6-Amino-3-pyridinyl)-3,6-dimethylpiperidin-3-ol;tert-butyl 5-hydroxy-2,5-dimethylpiperidine-1-carboxylate;3,6-dimethyl-1-(6-nitro-3-pyridinyl)piperidin-3-ol;3,6-dimethylpiperidin-3-ol;5-fluoro-2-nitropyridine
CID 157472573
tert-butyl N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;2-chloro-3-nitropyridine
CID 157717588
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 157836848
Tert-butyl 2-(2-hydroxypropan-2-yl)morpholine-4-carboxylate;tert-butyl 2-(2-methoxypropan-2-yl)morpholine-4-carboxylate;5-fluoro-2-nitropyridine;2-(2-methoxypropan-2-yl)morpholine;5-[2-(2-methoxypropan-2-yl)morpholin-4-yl]pyridin-2-amine;2-(2-methoxypropan-2-yl)-4-(6-nitro-3-pyridinyl)morpholine
CID 157839129
Tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(3-chloro-2-oxopropyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-chloro-2-nitropyridine
CID 157906244
1-(5-Amino-2-pyridinyl)piperidin-4-ol;2-chloro-5-nitropyridine;iodoethane;methane;1-(5-nitro-2-pyridinyl)piperidin-4-ol;piperidin-4-ol
CID 157939378
Butan-1-ol;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;5-chloro-2-nitropyridine;methane;methanol;1-[(2-methylpropan-2-yl)oxymethyl]-4-(6-nitro-3-pyridinyl)piperazine;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrate;hydrochloride
CID 158140229
2-chloro-4-methyl-3-nitropyridine;2-chloro-4-methyl-5-nitropyridine;2-chloro-4-methylpyridin-3-amine;4-methyl-3-nitropyridin-2-amine;4-methyl-5-nitropyridin-2-amine;4-methyl-3-nitro-1H-pyridin-2-one;4-methyl-5-nitro-1H-pyridin-2-one;4-methylpyridin-2-amine;4-methylpyridin-3-amine;4-methyl-1H-pyridin-2-one
CID 158311811
ethyl N-(2-amino-6-chloro-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate;ethyl N-(2-amino-6-ethenyl-3-nitro-4-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]carbamate
CID 158346291
2-Chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine
CID 158370654

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The IUPAC name of butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride (CID 159485074) is butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride.
What is the SMILES notation for butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The canonical SMILES for butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride is C.C1CNCCN1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OON1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CCCCO.CO.Cl.O=[N+]([O-])c1ccc(Cl)cn1.O=[N+]([O-])c1ccc(N2CCNCC2)cn1.
What is the InChIKey of butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
The InChIKey is PZJKEYCYLXFUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C13H20N4O4.C9H12N4O2.C5H3ClN2O2.C4H10N2.C4H10O.CH4O.CH4.ClH/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-13(2,3)20-21-16-8-6-15(7-9-16)11-4-5-12(14-10-11)17(18)19;14-13(15)9-2-1-8(7-11-9)12-5-3-10-4-6-12;6-4-1-2-5(7-3-4)8(9)10;1-2-6-4-3-5-1;1-2-3-4-5;1-2;;/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3;1-2,7,10H,3-6H2;1-3H;5-6H,1-4H2;5H,2-4H2,1H3;2H,1H3;1H4;1H.
What are the key properties of butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride?
butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride has a molecular weight of 1216.24 g/mol, XLogP of 6.49, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;1-tert-butylperoxy-4-(6-nitro-3-pyridinyl)piperazine;5-chloro-2-nitropyridine;methane;methanol;1-(6-nitro-3-pyridinyl)piperazine;piperazine;hydrochloride is sourced from PubChem (CID 159485074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).