2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid

C13H17N3O5 — CID 106136562

IUPAC2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCC(O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c17-9-3-1-2-8(4-9)6-14-12-5-10(13(18)19)11(7-15-12)16(20)21/h5,7-9,17H,1-4,6H2,(H,14,15)(H,18,19)
InChIKeyRLDUZOGKIGGAOP-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.65
Rot. Bonds5

About 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid

2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid (PubChem CID 106136562) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
PubChem CID106136562
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(NCC2CCCC(O)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c17-9-3-1-2-8(4-9)6-14-12-5-10(13(18)19)11(7-15-12)16(20)21/h5,7-9,17H,1-4,6H2,(H,14,15)(H,18,19)
InChIKeyRLDUZOGKIGGAOP-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

3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 114147342
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799
3-[[[6-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 106138420
2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
CID 114089930
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 114148420
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
6-[(3-hydroxycyclohexyl)methylamino]pyridazine-3-carboxamide
CID 103715279
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
2-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclopentan-1-ol
CID 79176047

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid (CID 106136562) is 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid is O=C(O)c1cc(NCC2CCCC(O)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid?
The InChIKey is RLDUZOGKIGGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-9-3-1-2-8(4-9)6-14-12-5-10(13(18)19)11(7-15-12)16(20)21/h5,7-9,17H,1-4,6H2,(H,14,15)(H,18,19).
What are the key properties of 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid?
2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-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 2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 106136562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).