6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid

C13H17N3O5 — CID 81448011

IUPAC6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-11-4-2-1-3-8(11)6-14-12-10(16(20)21)5-9(7-15-12)13(18)19/h5,7-8,11,17H,1-4,6H2,(H,14,15)(H,18,19)
InChIKeyNWXIBCRCFRUSND-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.65
Rot. Bonds5

About 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81448011) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81448011
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c17-11-4-2-1-3-8(11)6-14-12-10(16(20)21)5-9(7-15-12)13(18)19/h5,7-8,11,17H,1-4,6H2,(H,14,15)(H,18,19)
InChIKeyNWXIBCRCFRUSND-UHFFFAOYSA-N
XLogP1.65
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
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

6-[[2-(hydroxymethyl)cyclopentyl]methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446810
6-(cyclohexylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438306
6-[(1,1-dioxothiolan-2-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81446708
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
6-[(1-methylpyrrolidin-3-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81437833
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
6-[(5-amino-5-oxopentyl)amino]-5-nitropyridine-3-carboxylic acid
CID 106237764
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 79176232

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 81448011) is 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(NCC2CCCCC2O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is NWXIBCRCFRUSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-11-4-2-1-3-8(11)6-14-12-10(16(20)21)5-9(7-15-12)13(18)19/h5,7-8,11,17H,1-4,6H2,(H,14,15)(H,18,19).
What are the key properties of 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxycyclohexyl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81448011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).