1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile

C12H8BrN5 — CID 103350197

IUPAC1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2cc(N)cc(Br)c2)c1C#N
InChIInChI=1S/C12H8BrN5/c13-9-1-8(2-10(16)3-9)6-18-7-17-11(4-14)12(18)5-15/h1-3,7H,6,16H2
InChIKeyLIEDDIKPFYQVJJ-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.02
Rot. Bonds2

About 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 103350197) has the molecular formula C12H8BrN5 and a molecular weight of 302.14 g/mol. Its IUPAC name is 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID103350197
Molecular FormulaC12H8BrN5
Molecular Weight302.14 g/mol
Exact Mass301.00
IUPAC Name1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2cc(N)cc(Br)c2)c1C#N
InChIInChI=1S/C12H8BrN5/c13-9-1-8(2-10(16)3-9)6-18-7-17-11(4-14)12(18)5-15/h1-3,7H,6,16H2
InChIKeyLIEDDIKPFYQVJJ-UHFFFAOYSA-N
XLogP2.02
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile 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

1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794612
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-(thiophen-3-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595726
1-[(5-bromofuran-2-yl)methyl]imidazole-4,5-dicarbonitrile
CID 112595727
1-[(6-hydrazinyl-3-pyridinyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595414
3-[(3-amino-5-bromophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 103350053
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
3-[(4,5-dicyanoimidazol-1-yl)methyl]benzoic acid
CID 112595010
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile (CID 103350197) is 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(Cc2cc(N)cc(Br)c2)c1C#N.
What is the InChIKey of 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is LIEDDIKPFYQVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5/c13-9-1-8(2-10(16)3-9)6-18-7-17-11(4-14)12(18)5-15/h1-3,7H,6,16H2.
What are the key properties of 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 302.14 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-bromophenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 103350197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).