4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one

C11H12ClNO2 — CID 150103020

IUPAC4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CCCCl)c2ccccc2O1
InChIInChI=1S/C11H12ClNO2/c12-6-3-7-13-8-11(14)15-10-5-2-1-4-9(10)13/h1-2,4-5H,3,6-8H2
InChIKeyDVQQNFNFJJPPOY-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.04
Rot. Bonds3

About 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one

4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one (PubChem CID 150103020) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
PubChem CID150103020
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CCCCl)c2ccccc2O1
InChIInChI=1S/C11H12ClNO2/c12-6-3-7-13-8-11(14)15-10-5-2-1-4-9(10)13/h1-2,4-5H,3,6-8H2
InChIKeyDVQQNFNFJJPPOY-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one?
The IUPAC name of 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one (CID 150103020) is 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one is O=C1CN(CCCCl)c2ccccc2O1.
What is the InChIKey of 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one?
The InChIKey is DVQQNFNFJJPPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-6-3-7-13-8-11(14)15-10-5-2-1-4-9(10)13/h1-2,4-5H,3,6-8H2.
What are the key properties of 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one?
4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one has a molecular weight of 225.68 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 150103020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).