4-cyano-2-(methylamino)benzenecarboximidoyl iodide

C9H8IN3 — CID 126606072

IUPAC4-cyano-2-(methylamino)benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1ccc(C#N)cc1NC
InChIInChI=1S/C9H8IN3/c1-13-8-4-6(5-11)2-3-7(8)9(10)12/h2-4,12-13H,1H3/b12-9-
InChIKeyRWUIDFGYQMKPSK-XFXZXTDPSA-N
MW285.09 g/mol
LogP2.36
Rot. Bonds2

About 4-cyano-2-(methylamino)benzenecarboximidoyl iodide

4-cyano-2-(methylamino)benzenecarboximidoyl iodide (PubChem CID 126606072) has the molecular formula C9H8IN3 and a molecular weight of 285.09 g/mol. Its IUPAC name is 4-cyano-2-(methylamino)benzenecarboximidoyl iodide.

Molecular Properties

Compound Name4-cyano-2-(methylamino)benzenecarboximidoyl iodide
PubChem CID126606072
Molecular FormulaC9H8IN3
Molecular Weight285.09 g/mol
Exact Mass284.98
IUPAC Name4-cyano-2-(methylamino)benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1ccc(C#N)cc1NC
InChIInChI=1S/C9H8IN3/c1-13-8-4-6(5-11)2-3-7(8)9(10)12/h2-4,12-13H,1H3/b12-9-
InChIKeyRWUIDFGYQMKPSK-XFXZXTDPSA-N
XLogP2.36
TPSA59.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyano-2-(methylamino)benzenecarboximidoyl iodide 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-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
CID 155374150
4-cyano-2-(methylamino)benzoic acid
CID 130869011
3,4-di(ethanimidoyl)benzonitrile
CID 147563554
3-methyl-4-(methylamino)benzonitrile
CID 23343732
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
CID 163687396
4-(methylamino)-3-propylbenzonitrile
CID 145178968
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
N-(3-cyanophenyl)-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81235774
5-bromo-2-ethanimidoyl-N-methylaniline
CID 145062110
4-methyl-3-(2-methylhydrazinyl)benzonitrile
CID 143275745

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-(methylamino)benzenecarboximidoyl iodide?
The IUPAC name of 4-cyano-2-(methylamino)benzenecarboximidoyl iodide (CID 126606072) is 4-cyano-2-(methylamino)benzenecarboximidoyl iodide.
What is the SMILES notation for 4-cyano-2-(methylamino)benzenecarboximidoyl iodide?
The canonical SMILES for 4-cyano-2-(methylamino)benzenecarboximidoyl iodide is [H]/N=C(\I)c1ccc(C#N)cc1NC.
What is the InChIKey of 4-cyano-2-(methylamino)benzenecarboximidoyl iodide?
The InChIKey is RWUIDFGYQMKPSK-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H8IN3/c1-13-8-4-6(5-11)2-3-7(8)9(10)12/h2-4,12-13H,1H3/b12-9-.
What are the key properties of 4-cyano-2-(methylamino)benzenecarboximidoyl iodide?
4-cyano-2-(methylamino)benzenecarboximidoyl iodide has a molecular weight of 285.09 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-(methylamino)benzenecarboximidoyl iodide is sourced from PubChem (CID 126606072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).