2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile

C14H10BrN3O2 — CID 115501207

IUPAC2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1Br
InChIInChI=1S/C14H10BrN3O2/c1-9-2-3-11(7-13(9)15)17-14-5-4-12(18(19)20)6-10(14)8-16/h2-7,17H,1H3
InChIKeyNMLXTZWYHLDECV-UHFFFAOYSA-N
MW332.16 g/mol
LogP4.28
Rot. Bonds3

About 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile

2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile (PubChem CID 115501207) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
PubChem CID115501207
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1Br
InChIInChI=1S/C14H10BrN3O2/c1-9-2-3-11(7-13(9)15)17-14-5-4-12(18(19)20)6-10(14)8-16/h2-7,17H,1H3
InChIKeyNMLXTZWYHLDECV-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

2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
CID 80914442
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
5-bromo-N-(2-cyano-4-nitrophenyl)-4-methylthiophene-2-carboxamide
CID 79987442

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile (CID 115501207) is 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile?
The InChIKey is NMLXTZWYHLDECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-9-2-3-11(7-13(9)15)17-14-5-4-12(18(19)20)6-10(14)8-16/h2-7,17H,1H3.
What are the key properties of 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile?
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile 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 2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 115501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).