4-isocyanato-1-phenylpiperidine-4-carbonitrile

C13H13N3O — CID 106821197

IUPAC4-isocyanato-1-phenylpiperidine-4-carbonitrile
SMILESN#CC1(N=C=O)CCN(c2ccccc2)CC1
InChIInChI=1S/C13H13N3O/c14-10-13(15-11-17)6-8-16(9-7-13)12-4-2-1-3-5-12/h1-5H,6-9H2
InChIKeyDMQGYKYDNOLWPW-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.88
Rot. Bonds2

About 4-isocyanato-1-phenylpiperidine-4-carbonitrile

4-isocyanato-1-phenylpiperidine-4-carbonitrile (PubChem CID 106821197) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-isocyanato-1-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-isocyanato-1-phenylpiperidine-4-carbonitrile
PubChem CID106821197
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-isocyanato-1-phenylpiperidine-4-carbonitrile
SMILESN#CC1(N=C=O)CCN(c2ccccc2)CC1
InChIInChI=1S/C13H13N3O/c14-10-13(15-11-17)6-8-16(9-7-13)12-4-2-1-3-5-12/h1-5H,6-9H2
InChIKeyDMQGYKYDNOLWPW-UHFFFAOYSA-N
XLogP1.88
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.88
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-cyclopropyl-1-phenylpiperidin-4-ol
CID 106820783
4-(3-azidopropylamino)-1-phenylpiperidine-4-carbonitrile
CID 106820593
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
CID 117399521
(5R)-4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-diazaspiro[5.5]undec-1-ene-5-carbonitrile
CID 2039929
4-(2-chlorophenyl)-1-phenylpiperidin-4-ol
CID 106820839
4-phenylmorpholine-2-carbonitrile
CID 67651414
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204
N-(4-methyl-1-phenylpiperidin-4-yl)formamide
CID 174968105
4-benzyl-1-phenylpiperidin-4-ol
CID 106820760
2-(1-phenylpiperidin-4-ylidene)acetonitrile
CID 67046254
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-phenylpiperidine-4-carbonitrile?
The IUPAC name of 4-isocyanato-1-phenylpiperidine-4-carbonitrile (CID 106821197) is 4-isocyanato-1-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-isocyanato-1-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 4-isocyanato-1-phenylpiperidine-4-carbonitrile is N#CC1(N=C=O)CCN(c2ccccc2)CC1.
What is the InChIKey of 4-isocyanato-1-phenylpiperidine-4-carbonitrile?
The InChIKey is DMQGYKYDNOLWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-10-13(15-11-17)6-8-16(9-7-13)12-4-2-1-3-5-12/h1-5H,6-9H2.
What are the key properties of 4-isocyanato-1-phenylpiperidine-4-carbonitrile?
4-isocyanato-1-phenylpiperidine-4-carbonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 106821197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).