2-[5-iodo-2-(methylamino)phenyl]acetonitrile

C9H9IN2 — CID 174177507

IUPAC2-[5-iodo-2-(methylamino)phenyl]acetonitrile
SMILESCNc1ccc(I)cc1CC#N
InChIInChI=1S/C9H9IN2/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6,12H,4H2,1H3
InChIKeyIBCUCABDDVOOIT-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.40
Rot. Bonds2

About 2-[5-iodo-2-(methylamino)phenyl]acetonitrile

2-[5-iodo-2-(methylamino)phenyl]acetonitrile (PubChem CID 174177507) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 2-[5-iodo-2-(methylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-iodo-2-(methylamino)phenyl]acetonitrile
PubChem CID174177507
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name2-[5-iodo-2-(methylamino)phenyl]acetonitrile
SMILESCNc1ccc(I)cc1CC#N
InChIInChI=1S/C9H9IN2/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6,12H,4H2,1H3
InChIKeyIBCUCABDDVOOIT-UHFFFAOYSA-N
XLogP2.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[5-iodo-2-(methylamino)phenyl]acetonitrile 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

2,2,4-Trimethyl-1,2-dihydroquinoline
CID 8981
N-ethyl-3-methylaniline
CID 7603
2,N-Dimethylaniline
CID 69137
N-(2-Cyanophenyl)piperazine
CID 2735875
Propanenitrile, 3-[(3-methylphenyl)amino]-
CID 119683
Benzenamine, N-ethyl-2-methyl-
CID 7201
2-(Benzylamino)benzonitrile
CID 324787
N-Ethyl-p-toluidine
CID 61164
Benzenamine, N,3-dimethyl-
CID 69675
4-(Dimethylamino)benzonitrile
CID 70967
Benzenamine, N,4-dimethyl-
CID 12165
2-(1,2-Dimethylquinolin-4-ylidene)propanedinitrile
CID 268605

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-2-(methylamino)phenyl]acetonitrile?
The IUPAC name of 2-[5-iodo-2-(methylamino)phenyl]acetonitrile (CID 174177507) is 2-[5-iodo-2-(methylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-iodo-2-(methylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[5-iodo-2-(methylamino)phenyl]acetonitrile is CNc1ccc(I)cc1CC#N.
What is the InChIKey of 2-[5-iodo-2-(methylamino)phenyl]acetonitrile?
The InChIKey is IBCUCABDDVOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6,12H,4H2,1H3.
What are the key properties of 2-[5-iodo-2-(methylamino)phenyl]acetonitrile?
2-[5-iodo-2-(methylamino)phenyl]acetonitrile has a molecular weight of 272.09 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-2-(methylamino)phenyl]acetonitrile is sourced from PubChem (CID 174177507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).