1-isocyanato-4-phenylpiperidine

C12H14N2O — CID 141060435

IUPAC1-isocyanato-4-phenylpiperidine
SMILESO=C=NN1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H14N2O/c15-10-13-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-9H2
InChIKeyNDYBALQAIVZPAY-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.12
Rot. Bonds2

About 1-isocyanato-4-phenylpiperidine

1-isocyanato-4-phenylpiperidine (PubChem CID 141060435) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-isocyanato-4-phenylpiperidine.

Molecular Properties

Compound Name1-isocyanato-4-phenylpiperidine
PubChem CID141060435
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-isocyanato-4-phenylpiperidine
SMILESO=C=NN1CCC(c2ccccc2)CC1
InChIInChI=1S/C12H14N2O/c15-10-13-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-9H2
InChIKeyNDYBALQAIVZPAY-UHFFFAOYSA-N
XLogP2.12
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.12
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

benzene;cyclopropylbenzene
CID 144638417
4-phenylcycloheptan-1-ol
CID 86167768
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157
1-bromo-4-phenylpiperidine
CID 89020756
1-fluoro-4-phenylpiperidine
CID 143940552
7-azabicyclo[2.2.1]heptan-7-yl-(4-phenylcyclohexyl)methanone
CID 167913820
N',4-diphenylpiperidine-1-carboximidamide
CID 70452820
1-(4-phenylpiperidin-1-yl)azepane
CID 67304390
2,4-bis(4-phenylpiperidin-1-yl)pentan-3-one
CID 174394805
2-(4-phenylpiperidin-1-yl)benzoic acid
CID 125468631
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-phenylpiperidine?
The IUPAC name of 1-isocyanato-4-phenylpiperidine (CID 141060435) is 1-isocyanato-4-phenylpiperidine.
What is the SMILES notation for 1-isocyanato-4-phenylpiperidine?
The canonical SMILES for 1-isocyanato-4-phenylpiperidine is O=C=NN1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-isocyanato-4-phenylpiperidine?
The InChIKey is NDYBALQAIVZPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-10-13-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-9H2.
What are the key properties of 1-isocyanato-4-phenylpiperidine?
1-isocyanato-4-phenylpiperidine has a molecular weight of 202.26 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-phenylpiperidine is sourced from PubChem (CID 141060435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).