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

C14H10BrN3O2 — CID 82756888

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

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

2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile (PubChem CID 82756888) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
PubChem CID82756888
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
SMILESCc1ccc(Br)c(Nc2ccc([N+](=O)[O-])cc2C#N)c1
InChIInChI=1S/C14H10BrN3O2/c1-9-2-4-12(15)14(6-9)17-13-5-3-11(18(19)20)7-10(13)8-16/h2-7,17H,1H3
InChIKeyVIAWCANRJSQYGN-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-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile (CID 82756888) is 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile is Cc1ccc(Br)c(Nc2ccc([N+](=O)[O-])cc2C#N)c1.
What is the InChIKey of 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile?
The InChIKey is VIAWCANRJSQYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-9-2-4-12(15)14(6-9)17-13-5-3-11(18(19)20)7-10(13)8-16/h2-7,17H,1H3.
What are the key properties of 2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile?
2-(2-bromo-5-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-(2-bromo-5-methylanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 82756888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).