2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid

C10H9N3O2 — CID 155374150

IUPAC2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1ccc(C#N)cc1NC
InChIInChI=1S/C10H9N3O2/c1-13-8-4-6(5-11)2-3-7(8)9(12)10(14)15/h2-4,12-13H,1H3,(H,14,15)/b12-9-
InChIKeyPJIUFCXAJNQRPD-XFXZXTDPSA-N
MW203.20 g/mol
LogP1.05
Rot. Bonds3

About 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid

2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid (PubChem CID 155374150) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
PubChem CID155374150
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1ccc(C#N)cc1NC
InChIInChI=1S/C10H9N3O2/c1-13-8-4-6(5-11)2-3-7(8)9(12)10(14)15/h2-4,12-13H,1H3,(H,14,15)/b12-9-
InChIKeyPJIUFCXAJNQRPD-XFXZXTDPSA-N
XLogP1.05
TPSA96.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-2-(methylamino)benzoic acid
CID 130869011
4-cyano-2-(methylamino)benzenecarboximidoyl iodide
CID 126606072
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
3,4-di(ethanimidoyl)benzonitrile
CID 147563554
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
2-imino-2-[2-(propan-2-ylamino)phenyl]acetic acid
CID 145020481
3-methyl-4-(methylamino)benzonitrile
CID 23343732
4-acetyl-3-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 133457212
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
2-(5-cyano-2-methylphenyl)-2-oxoacetic acid
CID 83391466
4-[4-[2-(methylamino)benzenecarboximidoyl]phenyl]benzonitrile
CID 163687396
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid?
The IUPAC name of 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid (CID 155374150) is 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid.
What is the SMILES notation for 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid?
The canonical SMILES for 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid is [H]/N=C(\C(=O)O)c1ccc(C#N)cc1NC.
What is the InChIKey of 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid?
The InChIKey is PJIUFCXAJNQRPD-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-13-8-4-6(5-11)2-3-7(8)9(12)10(14)15/h2-4,12-13H,1H3,(H,14,15)/b12-9-.
What are the key properties of 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid?
2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid is sourced from PubChem (CID 155374150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).