3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile

C14H10BrN3O2 — CID 63462861

IUPAC3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2/c1-9-2-3-10(8-16)6-13(9)17-12-5-4-11(15)7-14(12)18(19)20/h2-7,17H,1H3
InChIKeyQEDUAGSUVWHYLG-UHFFFAOYSA-N
MW332.16 g/mol
LogP4.28
Rot. Bonds3

About 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile

3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile (PubChem CID 63462861) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
PubChem CID63462861
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O2/c1-9-2-3-10(8-16)6-13(9)17-12-5-4-11(15)7-14(12)18(19)20/h2-7,17H,1H3
InChIKeyQEDUAGSUVWHYLG-UHFFFAOYSA-N
XLogP4.28
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 54.28
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

5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
CID 114257963
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile?
The IUPAC name of 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile (CID 63462861) is 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile?
The canonical SMILES for 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile?
The InChIKey is QEDUAGSUVWHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-9-2-3-10(8-16)6-13(9)17-12-5-4-11(15)7-14(12)18(19)20/h2-7,17H,1H3.
What are the key properties of 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile?
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile has a molecular weight of 332.16 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile is sourced from PubChem (CID 63462861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).