(4-cyanophenyl)methyl formate

C9H7NO2 — CID 18398424

IUPAC(4-cyanophenyl)methyl formate
SMILESN#Cc1ccc(COC=O)cc1
InChIInChI=1S/C9H7NO2/c10-5-8-1-3-9(4-2-8)6-12-7-11/h1-4,7H,6H2
InChIKeyKACIZXURVDQQCX-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.23
Rot. Bonds3

About (4-cyanophenyl)methyl formate

(4-cyanophenyl)methyl formate (PubChem CID 18398424) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is (4-cyanophenyl)methyl formate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl formate
PubChem CID18398424
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name(4-cyanophenyl)methyl formate
SMILESN#Cc1ccc(COC=O)cc1
InChIInChI=1S/C9H7NO2/c10-5-8-1-3-9(4-2-8)6-12-7-11/h1-4,7H,6H2
InChIKeyKACIZXURVDQQCX-UHFFFAOYSA-N
XLogP1.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl formate?
The IUPAC name of (4-cyanophenyl)methyl formate (CID 18398424) is (4-cyanophenyl)methyl formate.
What is the SMILES notation for (4-cyanophenyl)methyl formate?
The canonical SMILES for (4-cyanophenyl)methyl formate is N#Cc1ccc(COC=O)cc1.
What is the InChIKey of (4-cyanophenyl)methyl formate?
The InChIKey is KACIZXURVDQQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-5-8-1-3-9(4-2-8)6-12-7-11/h1-4,7H,6H2.
What are the key properties of (4-cyanophenyl)methyl formate?
(4-cyanophenyl)methyl formate has a molecular weight of 161.16 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl formate is sourced from PubChem (CID 18398424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).