4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide

C15H19BrN2O3 — CID 62407561

IUPAC4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H19BrN2O3/c1-10(11-5-3-2-4-6-11)17-15(19)12-7-8-13(16)14(9-12)18(20)21/h7-11H,2-6H2,1H3,(H,17,19)
InChIKeyXQEZNLDMLITDOF-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.06
Rot. Bonds4

About 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide

4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide (PubChem CID 62407561) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
PubChem CID62407561
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C15H19BrN2O3/c1-10(11-5-3-2-4-6-11)17-15(19)12-7-8-13(16)14(9-12)18(20)21/h7-11H,2-6H2,1H3,(H,17,19)
InChIKeyXQEZNLDMLITDOF-UHFFFAOYSA-N
XLogP4.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.06
H-Bond Donors ≤ 51
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

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4-bromo-N-(1-cyclohexylethyl)-3-hydroxybenzamide
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3-bromo-N-(1-cyclohexylethyl)-4-methoxybenzamide
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4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
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2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
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CID 132596984

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide (CID 62407561) is 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide is CC(NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide?
The InChIKey is XQEZNLDMLITDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10(11-5-3-2-4-6-11)17-15(19)12-7-8-13(16)14(9-12)18(20)21/h7-11H,2-6H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide?
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide has a molecular weight of 355.23 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide is sourced from PubChem (CID 62407561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).