4-(3-isocyanatophenyl)pyrrolidin-2-one

C11H10N2O2 — CID 169353625

IUPAC4-(3-isocyanatophenyl)pyrrolidin-2-one
SMILESO=C=Nc1cccc(C2CNC(=O)C2)c1
InChIInChI=1S/C11H10N2O2/c14-7-13-10-3-1-2-8(4-10)9-5-11(15)12-6-9/h1-4,9H,5-6H2,(H,12,15)
InChIKeyRRNNRCWTBDVCMO-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.26
Rot. Bonds2

About 4-(3-isocyanatophenyl)pyrrolidin-2-one

4-(3-isocyanatophenyl)pyrrolidin-2-one (PubChem CID 169353625) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-(3-isocyanatophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(3-isocyanatophenyl)pyrrolidin-2-one
PubChem CID169353625
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-(3-isocyanatophenyl)pyrrolidin-2-one
SMILESO=C=Nc1cccc(C2CNC(=O)C2)c1
InChIInChI=1S/C11H10N2O2/c14-7-13-10-3-1-2-8(4-10)9-5-11(15)12-6-9/h1-4,9H,5-6H2,(H,12,15)
InChIKeyRRNNRCWTBDVCMO-UHFFFAOYSA-N
XLogP1.26
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-oxopyrrolidin-3-yl)phenyl]azanium
CID 140682404
4-(3-hydroxyphenyl)pyrrolidin-2-one
CID 23345041
(4S)-4-(3-aminophenyl)pyrrolidin-2-one
CID 86315682
3-(3-isocyanatophenyl)thietane
CID 83915515
4-phenylpyrrolidin-2-one;hydrate
CID 171699854
4-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 66106950
2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
CID 169355560
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
4-[3-(1H-indol-2-yl)phenyl]pyrrolidin-2-one
CID 167752851
4-(3-isocyanatophenyl)piperazin-2-one
CID 156634856
(4S)-4-(4-chloro-3-methylphenyl)pyrrolidin-2-one
CID 124634608
4-(4-amino-3-fluorophenyl)pyrrolidin-2-one
CID 53417800

Frequently Asked Questions

What is the IUPAC name of 4-(3-isocyanatophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(3-isocyanatophenyl)pyrrolidin-2-one (CID 169353625) is 4-(3-isocyanatophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(3-isocyanatophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(3-isocyanatophenyl)pyrrolidin-2-one is O=C=Nc1cccc(C2CNC(=O)C2)c1.
What is the InChIKey of 4-(3-isocyanatophenyl)pyrrolidin-2-one?
The InChIKey is RRNNRCWTBDVCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-7-13-10-3-1-2-8(4-10)9-5-11(15)12-6-9/h1-4,9H,5-6H2,(H,12,15).
What are the key properties of 4-(3-isocyanatophenyl)pyrrolidin-2-one?
4-(3-isocyanatophenyl)pyrrolidin-2-one has a molecular weight of 202.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-isocyanatophenyl)pyrrolidin-2-one is sourced from PubChem (CID 169353625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).