2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile

C10H8ClNO2 — CID 87485257

IUPAC2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CO2)cc1Cl
InChIInChI=1S/C10H8ClNO2/c11-10-3-8(2-1-7(10)4-12)13-5-9-6-14-9/h1-3,9H,5-6H2
InChIKeyMPBFDPQUEBSTNO-UHFFFAOYSA-N
MW209.63 g/mol
LogP1.99
Rot. Bonds3

About 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile

2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile (PubChem CID 87485257) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
PubChem CID87485257
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CO2)cc1Cl
InChIInChI=1S/C10H8ClNO2/c11-10-3-8(2-1-7(10)4-12)13-5-9-6-14-9/h1-3,9H,5-6H2
InChIKeyMPBFDPQUEBSTNO-UHFFFAOYSA-N
XLogP1.99
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile (CID 87485257) is 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CO2)cc1Cl.
What is the InChIKey of 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile?
The InChIKey is MPBFDPQUEBSTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c11-10-3-8(2-1-7(10)4-12)13-5-9-6-14-9/h1-3,9H,5-6H2.
What are the key properties of 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile?
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile has a molecular weight of 209.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 87485257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).