2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C12H15N3O4 — CID 64818217

IUPAC2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c16-12(17)8-4-1-2-5-9(8)14-11-10(15(18)19)6-3-7-13-11/h3,6-9H,1-2,4-5H2,(H,13,14)(H,16,17)
InChIKeyYFXBALKIJJTQON-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 64818217) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID64818217
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c16-12(17)8-4-1-2-5-9(8)14-11-10(15(18)19)6-3-7-13-11/h3,6-9H,1-2,4-5H2,(H,13,14)(H,16,17)
InChIKeyYFXBALKIJJTQON-UHFFFAOYSA-N
XLogP2.05
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 54904971
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-nitropyridin-2-amine
CID 11938982
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 64817052
N-(2-methylcyclopropyl)-3-nitropyridin-2-amine
CID 62396767
2-[2-[(3-nitro-2-pyridinyl)amino]cyclopentyl]ethanol
CID 133496220
2-[(4-methyl-3-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64817039
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
2-[(3-nitro-4-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 64815877
cyclohexyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]methanone
CID 47053881
cis-(1R,2S)-2-(pyrimidin-2-ylamino)cyclopentane-1-carboxylic acid
CID 164653891
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 64818217) is 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YFXBALKIJJTQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)8-4-1-2-5-9(8)14-11-10(15(18)19)6-3-7-13-11/h3,6-9H,1-2,4-5H2,(H,13,14)(H,16,17).
What are the key properties of 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64818217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).