1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C13H17N3O4 — CID 83214225

IUPAC1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H17N3O4/c1-13(12(17)18)6-3-2-4-10(13)15-11-8-9(16(19)20)5-7-14-11/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyIHZBDAOLMUAZRX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.44
Rot. Bonds4

About 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 83214225) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID83214225
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H17N3O4/c1-13(12(17)18)6-3-2-4-10(13)15-11-8-9(16(19)20)5-7-14-11/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyIHZBDAOLMUAZRX-UHFFFAOYSA-N
XLogP2.44
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.44
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

1-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 82763428
1-methyl-2-(pyrazin-2-ylamino)cyclopentane-1-carboxylic acid
CID 82763215
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674
1-methyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
CID 83214229
2-[(6-amino-5-nitro-2-pyridinyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82763286
3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 55146536
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
[3-methyl-1-[(4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 62526364
1-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136972367
2-[(3-cyano-4-methyl-2-pyridinyl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83214067
6-chloro-N-(2,2-dimethylcyclohexyl)-4-nitropyridin-2-amine
CID 114070861
1-methyl-2-(1,2,4-thiadiazol-5-ylamino)cyclohexane-1-carboxylic acid
CID 83214146

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 83214225) is 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1Nc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IHZBDAOLMUAZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-13(12(17)18)6-3-2-4-10(13)15-11-8-9(16(19)20)5-7-14-11/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).