4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one

C13H14N2O3 — CID 82024641

IUPAC4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(N=C=O)CC1=O
InChIInChI=1S/C13H14N2O3/c1-9-3-4-12(18-2)11(5-9)15-7-10(14-8-16)6-13(15)17/h3-5,10H,6-7H2,1-2H3
InChIKeyORSVCXPHTDISIA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.44
Rot. Bonds3

About 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one

4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one (PubChem CID 82024641) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
PubChem CID82024641
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(C)cc1N1CC(N=C=O)CC1=O
InChIInChI=1S/C13H14N2O3/c1-9-3-4-12(18-2)11(5-9)15-7-10(14-8-16)6-13(15)17/h3-5,10H,6-7H2,1-2H3
InChIKeyORSVCXPHTDISIA-UHFFFAOYSA-N
XLogP1.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-isocyanato-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 82024637
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
1-(2-methoxy-5-methylphenyl)-5-oxo-N,N-di(propan-2-yl)pyrrolidine-3-carboxamide
CID 56530400
N-(2-hydroxy-5-methylphenyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108801213
(3S)-1-(2-methoxy-5-methylphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 41025446
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
1-(2-methoxy-5-methylphenyl)-4-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119401734
N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78823927
1-(2-methoxy-5-methylphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119501870
(3,4-dimethylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9097264
(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one (CID 82024641) is 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one is COc1ccc(C)cc1N1CC(N=C=O)CC1=O.
What is the InChIKey of 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
The InChIKey is ORSVCXPHTDISIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-3-4-12(18-2)11(5-9)15-7-10(14-8-16)6-13(15)17/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one?
4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 82024641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).