3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol

C12H17N3O3 — CID 114147342

IUPAC3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccnc(NCC2CCCC(O)C2)c1
InChIInChI=1S/C12H17N3O3/c16-11-3-1-2-9(6-11)8-14-12-7-10(15(17)18)4-5-13-12/h4-5,7,9,11,16H,1-3,6,8H2,(H,13,14)
InChIKeyFVZBYQYAMRBROX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.95
Rot. Bonds4

About 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol

3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol (PubChem CID 114147342) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
PubChem CID114147342
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccnc(NCC2CCCC(O)C2)c1
InChIInChI=1S/C12H17N3O3/c16-11-3-1-2-9(6-11)8-14-12-7-10(15(17)18)4-5-13-12/h4-5,7,9,11,16H,1-3,6,8H2,(H,13,14)
InChIKeyFVZBYQYAMRBROX-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.95
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'}

Analyze 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methylcyclopentyl)methyl]-4-nitropyridin-2-amine
CID 107413743
N-[(4-methylcyclohexyl)methyl]-4-nitropyridin-2-amine
CID 55175056
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-[(3-hydroxycyclohexyl)methylamino]-5-nitropyridine-4-carboxylic acid
CID 106136562
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4-nitropyridin-2-amine
CID 90921952
3-[[[6-(methylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclohexan-1-ol
CID 106138420
3-[(4-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 55146536
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
3-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785906
N-[(3-hydroxycyclohexyl)methyl]-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 111460182

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol (CID 114147342) is 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccnc(NCC2CCCC(O)C2)c1.
What is the InChIKey of 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
The InChIKey is FVZBYQYAMRBROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-11-3-1-2-9(6-11)8-14-12-7-10(15(17)18)4-5-13-12/h4-5,7,9,11,16H,1-3,6,8H2,(H,13,14).
What are the key properties of 3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol?
3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol has a molecular weight of 251.29 g/mol, XLogP of 1.95, 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]methyl]cyclohexan-1-ol is sourced from PubChem (CID 114147342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).