(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate

C14H14N2O5 — CID 7839230

IUPAC(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C14H14N2O5/c1-8(16)11(6-15)13(18)7-21-14(19)10-4-3-9(20-2)5-12(10)17/h3-5,11,16-17H,7H2,1-2H3/b16-8+
InChIKeyWJEFHGLGSZSBML-LZYBPNLTSA-N
MW290.28 g/mol
LogP1.31
Rot. Bonds6

About (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate

(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate (PubChem CID 7839230) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
PubChem CID7839230
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)cc1O
InChIInChI=1S/C14H14N2O5/c1-8(16)11(6-15)13(18)7-21-14(19)10-4-3-9(20-2)5-12(10)17/h3-5,11,16-17H,7H2,1-2H3/b16-8+
InChIKeyWJEFHGLGSZSBML-LZYBPNLTSA-N
XLogP1.31
TPSA120.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) 2,3,4-trimethoxybenzoate
CID 7648355
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
[(3R)-3-cyano-4-imino-2-oxopentyl] 2,5-dimethylbenzoate
CID 7247440
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7854718
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
(3-cyano-4-imino-2-oxopentyl) 3,5-dichlorobenzoate
CID 7648226
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)benzoate
CID 7522161
2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
CID 7983389
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7761509

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate (CID 7839230) is (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1ccc(OC)cc1O.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate?
The InChIKey is WJEFHGLGSZSBML-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8(16)11(6-15)13(18)7-21-14(19)10-4-3-9(20-2)5-12(10)17/h3-5,11,16-17H,7H2,1-2H3/b16-8+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate?
(3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate has a molecular weight of 290.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 7839230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).