1-(3-isocyanatophenyl)piperidin-2-one

C12H12N2O2 — CID 169355181

IUPAC1-(3-isocyanatophenyl)piperidin-2-one
SMILESO=C=Nc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C12H12N2O2/c15-9-13-10-4-3-5-11(8-10)14-7-2-1-6-12(14)16/h3-5,8H,1-2,6-7H2
InChIKeyZRFRJTAUXPWKTH-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.17
Rot. Bonds2

About 1-(3-isocyanatophenyl)piperidin-2-one

1-(3-isocyanatophenyl)piperidin-2-one (PubChem CID 169355181) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-(3-isocyanatophenyl)piperidin-2-one.

Molecular Properties

Compound Name1-(3-isocyanatophenyl)piperidin-2-one
PubChem CID169355181
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-(3-isocyanatophenyl)piperidin-2-one
SMILESO=C=Nc1cccc(N2CCCCC2=O)c1
InChIInChI=1S/C12H12N2O2/c15-9-13-10-4-3-5-11(8-10)14-7-2-1-6-12(14)16/h3-5,8H,1-2,6-7H2
InChIKeyZRFRJTAUXPWKTH-UHFFFAOYSA-N
XLogP2.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
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-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 736761
1-[3-[3-(2-oxopyrrolidin-1-yl)phenoxy]phenyl]pyrrolidin-2-one
CID 142760205
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085
N-[3-(2-oxopiperidin-1-yl)phenyl]ethanesulfonamide
CID 7636261
1-[3-(1-hydroxyethenyl)phenyl]pyrrolidin-2-one
CID 70316561
1-[3-(aminomethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 68967881
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanatophenyl)piperidin-2-one?
The IUPAC name of 1-(3-isocyanatophenyl)piperidin-2-one (CID 169355181) is 1-(3-isocyanatophenyl)piperidin-2-one.
What is the SMILES notation for 1-(3-isocyanatophenyl)piperidin-2-one?
The canonical SMILES for 1-(3-isocyanatophenyl)piperidin-2-one is O=C=Nc1cccc(N2CCCCC2=O)c1.
What is the InChIKey of 1-(3-isocyanatophenyl)piperidin-2-one?
The InChIKey is ZRFRJTAUXPWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-9-13-10-4-3-5-11(8-10)14-7-2-1-6-12(14)16/h3-5,8H,1-2,6-7H2.
What are the key properties of 1-(3-isocyanatophenyl)piperidin-2-one?
1-(3-isocyanatophenyl)piperidin-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanatophenyl)piperidin-2-one is sourced from PubChem (CID 169355181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).