(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate

C13H10Cl2N2O3 — CID 7648226

IUPAC(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c1-7(17)11(5-16)12(18)6-20-13(19)8-2-9(14)4-10(15)3-8/h2-4,11,17H,6H2,1H3/b17-7+
InChIKeyPGYXJHOSFHWUKQ-REZTVBANSA-N
MW313.14 g/mol
LogP2.90
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate

(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate (PubChem CID 7648226) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
PubChem CID7648226
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3/c1-7(17)11(5-16)12(18)6-20-13(19)8-2-9(14)4-10(15)3-8/h2-4,11,17H,6H2,1H3/b17-7+
InChIKeyPGYXJHOSFHWUKQ-REZTVBANSA-N
XLogP2.90
TPSA91.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
[(3R)-3-cyano-4-imino-2-oxopentyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133261
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
CID 7542521
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
4-(2,4-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7374645
4-(2,5-dichlorophenoxy)-2-ethanimidoyl-3-oxobutanenitrile
CID 7481444
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827117
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate (CID 7648226) is (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate?
The InChIKey is PGYXJHOSFHWUKQ-REZTVBANSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c1-7(17)11(5-16)12(18)6-20-13(19)8-2-9(14)4-10(15)3-8/h2-4,11,17H,6H2,1H3/b17-7+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate?
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate has a molecular weight of 313.14 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate is sourced from PubChem (CID 7648226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).