(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate

C17H15N3O3 — CID 7542521

IUPAC(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H15N3O3/c1-12(19)15(10-18)16(21)11-23-17(22)13-5-4-6-14(9-13)20-7-2-3-8-20/h2-9,15,19H,11H2,1H3/b19-12+
InChIKeyLGJOCRJGTDLCCS-XDHOZWIPSA-N
MW309.33 g/mol
LogP2.38
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate

(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate (PubChem CID 7542521) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
PubChem CID7542521
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(-n2cccc2)c1
InChIInChI=1S/C17H15N3O3/c1-12(19)15(10-18)16(21)11-23-17(22)13-5-4-6-14(9-13)20-7-2-3-8-20/h2-9,15,19H,11H2,1H3/b19-12+
InChIKeyLGJOCRJGTDLCCS-XDHOZWIPSA-N
XLogP2.38
TPSA95.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.38
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) 3-(difluoromethoxy)benzoate
CID 7247404
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 3-amino-4-chlorobenzoate
CID 8000893
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3-(benzylsulfamoyl)benzoate
CID 7647881
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 4-piperidin-1-ylsulfonylbenzoate
CID 7761520
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
[(3R)-3-cyano-4-imino-2-oxopentyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8000889
(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-pyrrol-1-ylbenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate (CID 7542521) is (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1cccc(-n2cccc2)c1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate?
The InChIKey is LGJOCRJGTDLCCS-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(19)15(10-18)16(21)11-23-17(22)13-5-4-6-14(9-13)20-7-2-3-8-20/h2-9,15,19H,11H2,1H3/b19-12+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate?
(3-cyano-4-imino-2-oxopentyl) 3-pyrrol-1-ylbenzoate has a molecular weight of 309.33 g/mol, XLogP of 2.38, 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) 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 7542521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).