3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide

C14H8BrN3O3 — CID 81494856

IUPAC3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
SMILESN#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H8BrN3O3/c15-11-5-10(6-13(7-11)18(20)21)14(19)17-12-3-1-2-9(4-12)8-16/h1-7H,(H,17,19)
InChIKeyWRIOICSNXPDJEP-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.48
Rot. Bonds3

About 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide

3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide (PubChem CID 81494856) has the molecular formula C14H8BrN3O3 and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
PubChem CID81494856
Molecular FormulaC14H8BrN3O3
Molecular Weight346.14 g/mol
Exact Mass344.97
IUPAC Name3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
SMILESN#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H8BrN3O3/c15-11-5-10(6-13(7-11)18(20)21)14(19)17-12-3-1-2-9(4-12)8-16/h1-7H,(H,17,19)
InChIKeyWRIOICSNXPDJEP-UHFFFAOYSA-N
XLogP3.48
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
CID 2260257
N-(3-cyanophenyl)-4-[4-[(3-cyanophenyl)carbamoyl]phenyl]benzamide
CID 90213286
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(4-cyanophenyl)-3-fluoro-5-nitrobenzamide
CID 78953284
4-bromo-N-(3-cyanophenyl)-3,5-dimethoxybenzamide
CID 9083182
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
CID 107640528
4-bromo-N-(3-cyanophenyl)-3-fluorobenzamide
CID 47421832
N-(3-cyanophenyl)-4-iodobenzamide
CID 875242

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide (CID 81494856) is 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide is N#Cc1cccc(NC(=O)c2cc(Br)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide?
The InChIKey is WRIOICSNXPDJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O3/c15-11-5-10(6-13(7-11)18(20)21)14(19)17-12-3-1-2-9(4-12)8-16/h1-7H,(H,17,19).
What are the key properties of 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide?
3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide has a molecular weight of 346.14 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide is sourced from PubChem (CID 81494856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).