2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile

C12H11BrN2 — CID 107276709

IUPAC2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CC=CC2)cc1Br
InChIInChI=1S/C12H11BrN2/c13-12-7-11(6-5-9(12)8-14)15-10-3-1-2-4-10/h1-2,5-7,10,15H,3-4H2
InChIKeyYQROTDAPBXCCEA-UHFFFAOYSA-N
MW263.14 g/mol
LogP3.45
Rot. Bonds2

About 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile

2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile (PubChem CID 107276709) has the molecular formula C12H11BrN2 and a molecular weight of 263.14 g/mol. Its IUPAC name is 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
PubChem CID107276709
Molecular FormulaC12H11BrN2
Molecular Weight263.14 g/mol
Exact Mass262.01
IUPAC Name2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CC=CC2)cc1Br
InChIInChI=1S/C12H11BrN2/c13-12-7-11(6-5-9(12)8-14)15-10-3-1-2-4-10/h1-2,5-7,10,15H,3-4H2
InChIKeyYQROTDAPBXCCEA-UHFFFAOYSA-N
XLogP3.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.14
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107276645
2-bromo-4-[(2-methylcyclopropyl)amino]benzonitrile
CID 107276281
2-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 107276202
2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107276790
2-bromo-4-(dicyclopropylmethylamino)benzonitrile
CID 107276087
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
2-bromo-5-(oxan-4-ylamino)benzonitrile
CID 162343078
2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107276271
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-(3-bromo-4-cyanoanilino)-N-cyclopropylpropanamide
CID 107276659
4-[(2-amino-2-cyclopropylethyl)amino]-2-bromobenzonitrile
CID 107280864

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile (CID 107276709) is 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile is N#Cc1ccc(NC2CC=CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile?
The InChIKey is YQROTDAPBXCCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2/c13-12-7-11(6-5-9(12)8-14)15-10-3-1-2-4-10/h1-2,5-7,10,15H,3-4H2.
What are the key properties of 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile?
2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile has a molecular weight of 263.14 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(cyclopent-3-en-1-ylamino)benzonitrile is sourced from PubChem (CID 107276709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).