(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile

C11H10BrN3 — CID 162439996

IUPAC(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile
SMILESCC(=N\c1ccc(Br)cc1)/C(C#N)=C\N
InChIInChI=1S/C11H10BrN3/c1-8(9(6-13)7-14)15-11-4-2-10(12)3-5-11/h2-6H,13H2,1H3/b9-6-,15-8+
InChIKeyJIKQLNZIYXEAPI-OZMZIGFISA-N
MW264.13 g/mol
LogP2.91
Rot. Bonds2

About (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile

(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile (PubChem CID 162439996) has the molecular formula C11H10BrN3 and a molecular weight of 264.13 g/mol. Its IUPAC name is (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile.

Molecular Properties

Compound Name(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile
PubChem CID162439996
Molecular FormulaC11H10BrN3
Molecular Weight264.13 g/mol
Exact Mass263.01
IUPAC Name(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile
SMILESCC(=N\c1ccc(Br)cc1)/C(C#N)=C\N
InChIInChI=1S/C11H10BrN3/c1-8(9(6-13)7-14)15-11-4-2-10(12)3-5-11/h2-6H,13H2,1H3/b9-6-,15-8+
InChIKeyJIKQLNZIYXEAPI-OZMZIGFISA-N
XLogP2.91
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
CID 142010221
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
sulfanyl N-(4-bromophenyl)ethanimidate
CID 160667234
methyl N'-(4-bromophenyl)carbamimidate
CID 12624027
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
N-(4-bromophenyl)-1-cyclopenta-1,3-dien-1-ylethanimine
CID 15244462
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
(Z)-3-(4-bromoanilino)-2-cyanoprop-2-enethioamide
CID 18529386
(Z)-3-amino-N'-(4-chlorophenyl)-2-methylprop-2-enimidamide
CID 89361248
(E)-2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 22317021
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365334

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile?
The IUPAC name of (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile (CID 162439996) is (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile.
What is the SMILES notation for (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile?
The canonical SMILES for (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile is CC(=N\c1ccc(Br)cc1)/C(C#N)=C\N.
What is the InChIKey of (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile?
The InChIKey is JIKQLNZIYXEAPI-OZMZIGFISA-N. The full InChI is InChI=1S/C11H10BrN3/c1-8(9(6-13)7-14)15-11-4-2-10(12)3-5-11/h2-6H,13H2,1H3/b9-6-,15-8+.
What are the key properties of (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile?
(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile has a molecular weight of 264.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanenitrile is sourced from PubChem (CID 162439996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).