tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine

C19H23ClN6O6 — CID 156566035

IUPACtert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O4.C5H3ClN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;6-5-2-1-4(3-7-5)8(9)10/h4-5,10H,6-9H2,1-3H3;1-3H
InChIKeyWMXFIZXSKQTFDF-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine

tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine (PubChem CID 156566035) has the molecular formula C19H23ClN6O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine.

Molecular Properties

Compound Nametert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
PubChem CID156566035
Molecular FormulaC19H23ClN6O6
Molecular Weight466.88 g/mol
Exact Mass466.14
IUPAC Nametert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C14H20N4O4.C5H3ClN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;6-5-2-1-4(3-7-5)8(9)10/h4-5,10H,6-9H2,1-3H3;1-3H
InChIKeyWMXFIZXSKQTFDF-UHFFFAOYSA-N
XLogP3.69
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
tert-butyl 4-[6-(2-chloro-4-pyridinyl)-4-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 46901714
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 169188280
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl N-[[1-(5-amino-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate;2-chloro-5-nitropyridine
CID 160904201
tert-butyl 4-(5-formyl-2-pyridinyl)piperazine-1-carboxylate;hydrochloride
CID 175531305
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine?
The IUPAC name of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine (CID 156566035) is tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine.
What is the SMILES notation for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine?
The canonical SMILES for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine is CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine?
The InChIKey is WMXFIZXSKQTFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C5H3ClN2O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)12-5-4-11(10-15-12)18(20)21;6-5-2-1-4(3-7-5)8(9)10/h4-5,10H,6-9H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine?
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine has a molecular weight of 466.88 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine is sourced from PubChem (CID 156566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).