3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one

C9H10ClNO2 — CID 101229382

IUPAC3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one
SMILESO=c1oc2c(n1CCCl)=CCCC=2
InChIInChI=1S/C9H10ClNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h3-4H,1-2,5-6H2
InChIKeyXBBQWQDNPCPDBF-UHFFFAOYSA-N
MW199.64 g/mol
LogP0.03
Rot. Bonds2

About 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one

3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one (PubChem CID 101229382) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one
PubChem CID101229382
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one
SMILESO=c1oc2c(n1CCCl)=CCCC=2
InChIInChI=1S/C9H10ClNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h3-4H,1-2,5-6H2
InChIKeyXBBQWQDNPCPDBF-UHFFFAOYSA-N
XLogP0.03
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one (CID 101229382) is 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one is O=c1oc2c(n1CCCl)=CCCC=2.
What is the InChIKey of 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one?
The InChIKey is XBBQWQDNPCPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h3-4H,1-2,5-6H2.
What are the key properties of 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one?
3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one has a molecular weight of 199.64 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-5,6-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101229382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).