(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate

C13H12ClN3O3 — CID 8000893

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H12ClN3O3/c1-7(16)9(5-15)12(18)6-20-13(19)8-2-3-10(14)11(17)4-8/h2-4,9,16H,6,17H2,1H3/b16-7+
InChIKeyFQXAZGXAIVQUAY-FRKPEAEDSA-N
MW293.71 g/mol
LogP1.83
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate

(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate (PubChem CID 8000893) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
PubChem CID8000893
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C13H12ClN3O3/c1-7(16)9(5-15)12(18)6-20-13(19)8-2-3-10(14)11(17)4-8/h2-4,9,16H,6,17H2,1H3/b16-7+
InChIKeyFQXAZGXAIVQUAY-FRKPEAEDSA-N
XLogP1.83
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate 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

(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
(3-cyano-4-imino-2-oxopentyl) 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7809440
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490614
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate (CID 8000893) is (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate?
The InChIKey is FQXAZGXAIVQUAY-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7(16)9(5-15)12(18)6-20-13(19)8-2-3-10(14)11(17)4-8/h2-4,9,16H,6,17H2,1H3/b16-7+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate?
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate has a molecular weight of 293.71 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 8000893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).