3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

C12H15N3O4 — CID 55146536

IUPAC3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C12H15N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-7-10(15(18)19)4-5-13-11/h4-5,7-9H,1-3,6H2,(H,13,14)(H,16,17)
InChIKeyZSBARHIYKODDSZ-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.05
Rot. Bonds4

About 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid

3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 55146536) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
PubChem CID55146536
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc([N+](=O)[O-])ccn2)C1
InChIInChI=1S/C12H15N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-7-10(15(18)19)4-5-13-11/h4-5,7-9H,1-3,6H2,(H,13,14)(H,16,17)
InChIKeyZSBARHIYKODDSZ-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

N-(2-methylpiperidin-4-yl)-4-nitropyridin-2-amine
CID 106996198
4-nitro-N-(oxan-3-yl)pyridin-2-amine
CID 63363722
3-(pyrazin-2-ylamino)cyclohexane-1-carboxylic acid
CID 63044232
1-methyl-2-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 83214225
3-(3-nitroanilino)cyclopentane-1-carboxylic acid
CID 66031984
3-(3-methoxy-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 80743015
3-[(5-nitropyrimidin-2-yl)amino]cyclopentane-1-carboxylic acid
CID 66031982
3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 114147342
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674
6-hydrazinyl-N-(3-methylcyclohexyl)-4-nitropyridin-2-amine
CID 114071424
3-[(6-chloropyridazin-3-yl)amino]cyclohexane-1-carboxylic acid
CID 63042065
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid (CID 55146536) is 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(Nc2cc([N+](=O)[O-])ccn2)C1.
What is the InChIKey of 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZSBARHIYKODDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)8-2-1-3-9(6-8)14-11-7-10(15(18)19)4-5-13-11/h4-5,7-9H,1-3,6H2,(H,13,14)(H,16,17).
What are the key properties of 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid?
3-[(4-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 3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55146536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).