2-(4-bromoanilino)-5-nitrobenzonitrile

C13H8BrN3O2 — CID 17221343

IUPAC2-(4-bromoanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3O2/c14-10-1-3-11(4-2-10)16-13-6-5-12(17(18)19)7-9(13)8-15/h1-7,16H
InChIKeyIRJJWQNKPYECGI-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.97
Rot. Bonds3

About 2-(4-bromoanilino)-5-nitrobenzonitrile

2-(4-bromoanilino)-5-nitrobenzonitrile (PubChem CID 17221343) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(4-bromoanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-5-nitrobenzonitrile
PubChem CID17221343
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(4-bromoanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3O2/c14-10-1-3-11(4-2-10)16-13-6-5-12(17(18)19)7-9(13)8-15/h1-7,16H
InChIKeyIRJJWQNKPYECGI-UHFFFAOYSA-N
XLogP3.97
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.97
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-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
4-(4-bromoanilino)-6-nitroquinoline-3-carbonitrile
CID 22466762

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-bromoanilino)-5-nitrobenzonitrile (CID 17221343) is 2-(4-bromoanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-bromoanilino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromoanilino)-5-nitrobenzonitrile?
The InChIKey is IRJJWQNKPYECGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-1-3-11(4-2-10)16-13-6-5-12(17(18)19)7-9(13)8-15/h1-7,16H.
What are the key properties of 2-(4-bromoanilino)-5-nitrobenzonitrile?
2-(4-bromoanilino)-5-nitrobenzonitrile has a molecular weight of 318.13 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 17221343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).