1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea

C13H16BrN3O3 — CID 115766145

IUPAC1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
SMILESO=C(Nc1ccc(Br)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C13H16BrN3O3/c14-11-7-6-10(8-12(11)17(19)20)16-13(18)15-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,15,16,18)
InChIKeyQPFMXSNBENQUSU-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.81
Rot. Bonds3

About 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea

1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea (PubChem CID 115766145) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
PubChem CID115766145
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
SMILESO=C(Nc1ccc(Br)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C13H16BrN3O3/c14-11-7-6-10(8-12(11)17(19)20)16-13(18)15-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,15,16,18)
InChIKeyQPFMXSNBENQUSU-UHFFFAOYSA-N
XLogP3.81
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
1-(4-amino-3-bromophenyl)-3-cyclobutylurea
CID 116653685
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
N-(4-bromo-3-nitrophenyl)-2-pyrrolidin-2-ylacetamide
CID 79767852
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 3271031
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea (CID 115766145) is 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea is O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)NC1CCCCC1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea?
The InChIKey is QPFMXSNBENQUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-11-7-6-10(8-12(11)17(19)20)16-13(18)15-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,15,16,18).
What are the key properties of 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea?
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea has a molecular weight of 342.19 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea is sourced from PubChem (CID 115766145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).