N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide

C12H13NO4 — CID 4523612

IUPACN-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCOC2=O)c1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-3-8(7-9)13-11(14)10-5-6-17-12(10)15/h2-4,7,10H,5-6H2,1H3,(H,13,14)
InChIKeyPCQACVUYTBMBOM-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.20
Rot. Bonds3

About N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide

N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide (PubChem CID 4523612) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide
PubChem CID4523612
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC NameN-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCOC2=O)c1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-3-8(7-9)13-11(14)10-5-6-17-12(10)15/h2-4,7,10H,5-6H2,1H3,(H,13,14)
InChIKeyPCQACVUYTBMBOM-UHFFFAOYSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide (CID 4523612) is N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide is COc1cccc(NC(=O)C2CCOC2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide?
The InChIKey is PCQACVUYTBMBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-4-2-3-8(7-9)13-11(14)10-5-6-17-12(10)15/h2-4,7,10H,5-6H2,1H3,(H,13,14).
What are the key properties of N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide?
N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide has a molecular weight of 235.24 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-oxooxolane-3-carboxamide is sourced from PubChem (CID 4523612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).