1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid

C12H16N4O4 — CID 79828132

IUPAC1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
SMILESNc1nc(N2CCCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c13-11-8(16(19)20)5-6-10(14-11)15-7-3-1-2-4-9(15)12(17)18/h5-6,9H,1-4,7H2,(H2,13,14)(H,17,18)
InChIKeyABRSOFSIACQBEV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.41
Rot. Bonds3

About 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid

1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid (PubChem CID 79828132) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
PubChem CID79828132
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
SMILESNc1nc(N2CCCCCC2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O4/c13-11-8(16(19)20)5-6-10(14-11)15-7-3-1-2-4-9(15)12(17)18/h5-6,9H,1-4,7H2,(H2,13,14)(H,17,18)
InChIKeyABRSOFSIACQBEV-UHFFFAOYSA-N
XLogP1.41
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
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

methyl 1-(6-amino-5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115538245
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
1-(6-amino-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79827817
(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051682
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine
CID 113336387
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
3-[1-(6-amino-5-nitro-2-pyridinyl)piperidin-4-yl]propanoic acid
CID 79826424
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
1-(6-carbamoyl-2-pyridinyl)azepane-2-carboxylic acid
CID 64590146
1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 3801188

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid (CID 79828132) is 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid is Nc1nc(N2CCCCCC2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid?
The InChIKey is ABRSOFSIACQBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-11-8(16(19)20)5-6-10(14-11)15-7-3-1-2-4-9(15)12(17)18/h5-6,9H,1-4,7H2,(H2,13,14)(H,17,18).
What are the key properties of 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid?
1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid is sourced from PubChem (CID 79828132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).