(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate

C20H15N3O3 — CID 7522161

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C20H15N3O3/c1-13(23)18(11-22)19(24)12-26-20(25)17-9-5-4-8-16(17)15-7-3-2-6-14(15)10-21/h2-9,18,23H,12H2,1H3/b23-13+
InChIKeyKRUOPNNPNNOEKV-YDZHTSKRSA-N
MW345.36 g/mol
LogP3.13
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate

(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate (PubChem CID 7522161) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
PubChem CID7522161
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C20H15N3O3/c1-13(23)18(11-22)19(24)12-26-20(25)17-9-5-4-8-16(17)15-7-3-2-6-14(15)10-21/h2-9,18,23H,12H2,1H3/b23-13+
InChIKeyKRUOPNNPNNOEKV-YDZHTSKRSA-N
XLogP3.13
TPSA114.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7247236
(3-cyano-4-imino-2-oxopentyl) 2-(furan-2-ylmethylamino)benzoate
CID 7149862
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
(3-cyano-4-imino-2-oxopentyl) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
CID 7927625

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate (CID 7522161) is (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate?
The InChIKey is KRUOPNNPNNOEKV-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-13(23)18(11-22)19(24)12-26-20(25)17-9-5-4-8-16(17)15-7-3-2-6-14(15)10-21/h2-9,18,23H,12H2,1H3/b23-13+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate?
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate has a molecular weight of 345.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 7522161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).