[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate

C12H14N2O3 — CID 175595547

IUPAC[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate
SMILESN#Cc1ccc(OC(N)=O)cc1CCCCO
InChIInChI=1S/C12H14N2O3/c13-8-10-4-5-11(17-12(14)16)7-9(10)3-1-2-6-15/h4-5,7,15H,1-3,6H2,(H2,14,16)
InChIKeyKVXYHRYPMZJLFS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.33
Rot. Bonds5

About [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate

[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate (PubChem CID 175595547) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate.

Molecular Properties

Compound Name[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate
PubChem CID175595547
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate
SMILESN#Cc1ccc(OC(N)=O)cc1CCCCO
InChIInChI=1S/C12H14N2O3/c13-8-10-4-5-11(17-12(14)16)7-9(10)3-1-2-6-15/h4-5,7,15H,1-3,6H2,(H2,14,16)
InChIKeyKVXYHRYPMZJLFS-UHFFFAOYSA-N
XLogP1.33
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate?
The IUPAC name of [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate (CID 175595547) is [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate.
What is the SMILES notation for [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate?
The canonical SMILES for [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate is N#Cc1ccc(OC(N)=O)cc1CCCCO.
What is the InChIKey of [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate?
The InChIKey is KVXYHRYPMZJLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-8-10-4-5-11(17-12(14)16)7-9(10)3-1-2-6-15/h4-5,7,15H,1-3,6H2,(H2,14,16).
What are the key properties of [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate?
[4-cyano-3-(4-hydroxybutyl)phenyl] carbamate has a molecular weight of 234.25 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-3-(4-hydroxybutyl)phenyl] carbamate is sourced from PubChem (CID 175595547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).