5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C42H63BrN12O10 — CID 158078914

IUPAC5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3BrN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7-3-4)8(9)10/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);10H,4-7H2,1-3H3;1-3H
InChIKeyFMSCXTHUOQSGJG-UHFFFAOYSA-N
MW975.94 g/mol
LogP6.35
Rot. Bonds4

About 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 158078914) has the molecular formula C42H63BrN12O10 and a molecular weight of 975.94 g/mol. Its IUPAC name is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID158078914
Molecular FormulaC42H63BrN12O10
Molecular Weight975.94 g/mol
Exact Mass974.40
IUPAC Name5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3BrN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7-3-4)8(9)10/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);10H,4-7H2,1-3H3;1-3H
InChIKeyFMSCXTHUOQSGJG-UHFFFAOYSA-N
XLogP6.35
TPSA258.10 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.94
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[(5-bromo-3-nitropyridin-2-yl)amino]piperidine-1-carboxylate
CID 57500935
5-Bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 69860283
Tert-butyl 4-(6-amino-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate;tert-butyl 2,2-dimethyl-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 69861474
(5'-bromo-3'-nitro-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-ylmethyl)-carbamic acid tert-butyl ester
CID 71238620
5-Bromo-2-nitropyridine;tert-butyl 2,2-dimethyl-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 88408633
Tert-butyl 4-(5-bromo-2-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 155390622
Tert-butyl 4-[5-nitro-6-[[2-(piperidine-1-carbonylamino)-4-pyridinyl]amino]-2-pyridinyl]piperazine-1-carboxylate
CID 156406155
Tert-butyl 5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 156406373
Tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;1-(5-nitro-2-pyridinyl)piperazine
CID 156566071
4-Bromo-3-nitropyridin-2-amine;methane;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine;4-(4-methylpiperazin-1-yl)pyridine-2,3-diamine
CID 157272051
3-bromopyridine;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-(1-pyridin-3-ylpiperidin-4-yl)carbamate;methane;1-pyridin-3-ylpiperidin-4-amine
CID 157398496
5-bromo-2-iodopyridine;5-bromo-N-piperidin-4-yl-N-pyridin-3-ylpyridin-2-amine;tert-butyl 4-(pyridin-3-ylamino)piperidine-1-carboxylate;cyclohexanamine;3-iodopyridine;methane;hydrochloride
CID 157439996

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 158078914) is 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.O=[N+]([O-])c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is FMSCXTHUOQSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C14H22N4O2.C9H18N2O2.C5H3BrN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11;1-9(2,3)13-8(12)11-6-4-10-5-7-11;6-4-1-2-5(7-3-4)8(9)10/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16);10H,4-7H2,1-3H3;1-3H.
What are the key properties of 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 975.94 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitropyridine;tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 158078914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).