2-(4-methoxybenzoyl)-4-oxopentanenitrile

C13H13NO3 — CID 178031492

IUPAC2-(4-methoxybenzoyl)-4-oxopentanenitrile
SMILESCOc1ccc(C(=O)C(C#N)CC(C)=O)cc1
InChIInChI=1S/C13H13NO3/c1-9(15)7-11(8-14)13(16)10-3-5-12(17-2)6-4-10/h3-6,11H,7H2,1-2H3
InChIKeyNLGZLLJBQLMTDZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.00
Rot. Bonds5

About 2-(4-methoxybenzoyl)-4-oxopentanenitrile

2-(4-methoxybenzoyl)-4-oxopentanenitrile (PubChem CID 178031492) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(4-methoxybenzoyl)-4-oxopentanenitrile.

Molecular Properties

Compound Name2-(4-methoxybenzoyl)-4-oxopentanenitrile
PubChem CID178031492
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(4-methoxybenzoyl)-4-oxopentanenitrile
SMILESCOc1ccc(C(=O)C(C#N)CC(C)=O)cc1
InChIInChI=1S/C13H13NO3/c1-9(15)7-11(8-14)13(16)10-3-5-12(17-2)6-4-10/h3-6,11H,7H2,1-2H3
InChIKeyNLGZLLJBQLMTDZ-UHFFFAOYSA-N
XLogP2.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(2S)-2-(4-methoxybenzoyl)-5,5-dimethyl-3-oxohexanenitrile
CID 98449864
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
CID 71375900
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
(2R)-2-[ethoxy(methyl)phosphoryl]-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 11865132
3-(4-methoxybenzoyl)heptane-2,6-dione
CID 102137201
2-hydroxy-2-(4-methoxybenzoyl)butanenitrile
CID 88797611
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybenzoyl)-4-oxopentanenitrile?
The IUPAC name of 2-(4-methoxybenzoyl)-4-oxopentanenitrile (CID 178031492) is 2-(4-methoxybenzoyl)-4-oxopentanenitrile.
What is the SMILES notation for 2-(4-methoxybenzoyl)-4-oxopentanenitrile?
The canonical SMILES for 2-(4-methoxybenzoyl)-4-oxopentanenitrile is COc1ccc(C(=O)C(C#N)CC(C)=O)cc1.
What is the InChIKey of 2-(4-methoxybenzoyl)-4-oxopentanenitrile?
The InChIKey is NLGZLLJBQLMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9(15)7-11(8-14)13(16)10-3-5-12(17-2)6-4-10/h3-6,11H,7H2,1-2H3.
What are the key properties of 2-(4-methoxybenzoyl)-4-oxopentanenitrile?
2-(4-methoxybenzoyl)-4-oxopentanenitrile has a molecular weight of 231.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybenzoyl)-4-oxopentanenitrile is sourced from PubChem (CID 178031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).