2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile

C15H12BrClN2 — CID 81292836

IUPAC2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C15H12BrClN2/c1-2-10-7-12(16)3-5-14(10)19-15-6-4-13(17)8-11(15)9-18/h3-8,19H,2H2,1H3
InChIKeyTVRCMXIOOCWNDH-UHFFFAOYSA-N
MW335.63 g/mol
LogP5.28
Rot. Bonds3

About 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile

2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile (PubChem CID 81292836) has the molecular formula C15H12BrClN2 and a molecular weight of 335.63 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
PubChem CID81292836
Molecular FormulaC15H12BrClN2
Molecular Weight335.63 g/mol
Exact Mass333.99
IUPAC Name2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile
SMILESCCc1cc(Br)ccc1Nc1ccc(Cl)cc1C#N
InChIInChI=1S/C15H12BrClN2/c1-2-10-7-12(16)3-5-14(10)19-15-6-4-13(17)8-11(15)9-18/h3-8,19H,2H2,1H3
InChIKeyTVRCMXIOOCWNDH-UHFFFAOYSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-amino-3-(4-bromo-2-ethylanilino)benzonitrile
CID 104716967
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
2-(4-bromo-2-cyanoanilino)-5-chlorobenzoic acid
CID 82704123
4-chloro-2-(4-chloro-2-cyanoanilino)benzonitrile
CID 64916790
4-chloro-N-(2,4-dichlorophenyl)-2-ethylaniline
CID 70952158
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
5-chloro-2-(4-propan-2-ylanilino)benzonitrile
CID 63510225
N-(4-bromo-2-ethylphenyl)-5-chloro-3-fluoropyridin-2-amine
CID 81288206
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
5-chloro-2-(4-iodoanilino)benzonitrile
CID 63510924

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile?
The IUPAC name of 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile (CID 81292836) is 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile?
The canonical SMILES for 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile is CCc1cc(Br)ccc1Nc1ccc(Cl)cc1C#N.
What is the InChIKey of 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile?
The InChIKey is TVRCMXIOOCWNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2/c1-2-10-7-12(16)3-5-14(10)19-15-6-4-13(17)8-11(15)9-18/h3-8,19H,2H2,1H3.
What are the key properties of 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile?
2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile has a molecular weight of 335.63 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylanilino)-5-chlorobenzonitrile is sourced from PubChem (CID 81292836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).