6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid

C13H17N3O4 — CID 81438306

IUPAC6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-13(18)10-6-11(16(19)20)12(15-8-10)14-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,14,15)(H,17,18)
InChIKeyBYMHGKPCCCNVKS-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.68
Rot. Bonds5

About 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid

6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 81438306) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID81438306
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-13(18)10-6-11(16(19)20)12(15-8-10)14-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,14,15)(H,17,18)
InChIKeyBYMHGKPCCCNVKS-UHFFFAOYSA-N
XLogP2.68
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.68
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

6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81448011
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446708
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
5-nitro-6-[2-(oxolan-2-yl)ethylamino]pyridine-3-carboxylic acid
CID 81438043
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
6-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-nitropyridine-3-carboxylic acid
CID 81447399
N-(cyclopropylmethyl)-3,5-dinitropyridin-2-amine
CID 22181365
6-(cyclobutylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471221
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721

Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid (CID 81438306) is 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NCC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is BYMHGKPCCCNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-13(18)10-6-11(16(19)20)12(15-8-10)14-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H,14,15)(H,17,18).
What are the key properties of 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid?
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).