2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide

C12H19N5O3 — CID 80700351

IUPAC2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
SMILESCCCCC(CN)Nc1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H19N5O3/c1-2-3-4-8(6-13)16-12-10(11(14)18)5-9(7-15-12)17(19)20/h5,7-8H,2-4,6,13H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPLIYZVSAQCFGPQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.02
Rot. Bonds8

About 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide

2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide (PubChem CID 80700351) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
PubChem CID80700351
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
SMILESCCCCC(CN)Nc1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C12H19N5O3/c1-2-3-4-8(6-13)16-12-10(11(14)18)5-9(7-15-12)17(19)20/h5,7-8H,2-4,6,13H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPLIYZVSAQCFGPQ-UHFFFAOYSA-N
XLogP1.02
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704072
2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226388
2-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
5-nitro-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]pyridine-3-carboxamide
CID 94178450
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitropyridine-3-carboxamide
CID 115310264
5-nitro-2-[(2-propylcyclopropyl)amino]pyridine-3-carboxamide
CID 133327481
2-N-(2-iodo-4-nitrophenyl)hexane-1,2-diamine
CID 80704672
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide (CID 80700351) is 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide is CCCCC(CN)Nc1ncc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide?
The InChIKey is PLIYZVSAQCFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-2-3-4-8(6-13)16-12-10(11(14)18)5-9(7-15-12)17(19)20/h5,7-8H,2-4,6,13H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide?
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide has a molecular weight of 281.32 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 80700351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).