3-bromo-4-(3-ethynylanilino)benzonitrile

C15H9BrN2 — CID 82797861

IUPAC3-bromo-4-(3-ethynylanilino)benzonitrile
SMILESC#Cc1cccc(Nc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H9BrN2/c1-2-11-4-3-5-13(8-11)18-15-7-6-12(10-17)9-14(15)16/h1,3-9,18H
InChIKeyRPGMGEOAWONXAZ-UHFFFAOYSA-N
MW297.16 g/mol
LogP4.05
Rot. Bonds2

About 3-bromo-4-(3-ethynylanilino)benzonitrile

3-bromo-4-(3-ethynylanilino)benzonitrile (PubChem CID 82797861) has the molecular formula C15H9BrN2 and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-bromo-4-(3-ethynylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(3-ethynylanilino)benzonitrile
PubChem CID82797861
Molecular FormulaC15H9BrN2
Molecular Weight297.16 g/mol
Exact Mass295.99
IUPAC Name3-bromo-4-(3-ethynylanilino)benzonitrile
SMILESC#Cc1cccc(Nc2ccc(C#N)cc2Br)c1
InChIInChI=1S/C15H9BrN2/c1-2-11-4-3-5-13(8-11)18-15-7-6-12(10-17)9-14(15)16/h1,3-9,18H
InChIKeyRPGMGEOAWONXAZ-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-cyanoanilino)benzamide
CID 107811367
3-[(3-bromo-4-pyridinyl)amino]benzonitrile
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3-(4-amino-2-bromo-5-methylanilino)benzonitrile
CID 114048145
3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
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3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
CID 82785652
3-methyl-4-(3-methylanilino)benzonitrile
CID 54934182
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
3-bromo-4-(prop-2-ynylamino)benzonitrile
CID 63952279
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
2-(3-ethynylanilino)-4-methoxybenzonitrile
CID 81299122

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethynylanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(3-ethynylanilino)benzonitrile (CID 82797861) is 3-bromo-4-(3-ethynylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(3-ethynylanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(3-ethynylanilino)benzonitrile is C#Cc1cccc(Nc2ccc(C#N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-(3-ethynylanilino)benzonitrile?
The InChIKey is RPGMGEOAWONXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2/c1-2-11-4-3-5-13(8-11)18-15-7-6-12(10-17)9-14(15)16/h1,3-9,18H.
What are the key properties of 3-bromo-4-(3-ethynylanilino)benzonitrile?
3-bromo-4-(3-ethynylanilino)benzonitrile has a molecular weight of 297.16 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethynylanilino)benzonitrile is sourced from PubChem (CID 82797861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).