[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol

C13H17BrN2O3 — CID 106362304

IUPAC[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2CO)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-11-7-10(16(18)19)5-6-13(11)15-12-4-2-1-3-9(12)8-17/h5-7,9,12,15,17H,1-4,8H2
InChIKeyYRMGYSZORKCNEE-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.32
Rot. Bonds4

About [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol

[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol (PubChem CID 106362304) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
PubChem CID106362304
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
SMILESO=[N+]([O-])c1ccc(NC2CCCCC2CO)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c14-11-7-10(16(18)19)5-6-13(11)15-12-4-2-1-3-9(12)8-17/h5-7,9,12,15,17H,1-4,8H2
InChIKeyYRMGYSZORKCNEE-UHFFFAOYSA-N
XLogP3.32
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.32
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

2-(2-bromo-4-nitroanilino)cyclohexan-1-ol
CID 55063752
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
2-[[2-(hydroxymethyl)cyclopentyl]amino]-4-nitrobenzoic acid
CID 106361797
[2-(2-bromo-5-methyl-4-nitroanilino)cyclohexyl]methanol
CID 106362293
2-(2-bromo-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 64818204
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
[2-(4-amino-2-bromoanilino)cyclopentyl]methanol
CID 106358958
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
N-(2-bromo-4-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60647189
[2-[(6-amino-4-nitro-2-pyridinyl)amino]cyclohexyl]methanol
CID 106368323

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol?
The IUPAC name of [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol (CID 106362304) is [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol is O=[N+]([O-])c1ccc(NC2CCCCC2CO)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol?
The InChIKey is YRMGYSZORKCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-7-10(16(18)19)5-6-13(11)15-12-4-2-1-3-9(12)8-17/h5-7,9,12,15,17H,1-4,8H2.
What are the key properties of [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol?
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol has a molecular weight of 329.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)cyclohexyl]methanol is sourced from PubChem (CID 106362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).