1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol

C14H19BrN2O3 — CID 62897429

IUPAC1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O3/c1-10-3-2-6-14(18,8-10)9-16-12-5-4-11(15)7-13(12)17(19)20/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3
InChIKeyQZEGTOVGDSLLFB-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.71
Rot. Bonds4

About 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol

1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol (PubChem CID 62897429) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
PubChem CID62897429
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
SMILESCC1CCCC(O)(CNc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O3/c1-10-3-2-6-14(18,8-10)9-16-12-5-4-11(15)7-13(12)17(19)20/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3
InChIKeyQZEGTOVGDSLLFB-UHFFFAOYSA-N
XLogP3.71
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-[(4-methylsulfonyl-2-nitroanilino)methyl]cyclohexan-1-ol
CID 51102010
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66078193
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
1-[(4-amino-2-fluoroanilino)methyl]-3-methylcyclohexan-1-ol
CID 65116936
1-[[(3-bromo-4-pyridinyl)amino]methyl]-3-methylcyclohexan-1-ol
CID 113452037
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
3-bromo-N-[(1-hydroxy-3-methylcyclohexyl)methyl]benzamide
CID 65124230
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The IUPAC name of 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol (CID 62897429) is 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol is CC1CCCC(O)(CNc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
The InChIKey is QZEGTOVGDSLLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-3-2-6-14(18,8-10)9-16-12-5-4-11(15)7-13(12)17(19)20/h4-5,7,10,16,18H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol?
1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol is sourced from PubChem (CID 62897429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).