6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one

C11H12ClNO2 — CID 71216831

IUPAC6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
SMILESCC(C)N1C(=O)OCc2cc(Cl)ccc21
InChIInChI=1S/C11H12ClNO2/c1-7(2)13-10-4-3-9(12)5-8(10)6-15-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLLKQVDZINBPINE-UHFFFAOYSA-N
MW225.67 g/mol
LogP3.20
Rot. Bonds1

About 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one

6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one (PubChem CID 71216831) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
PubChem CID71216831
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
SMILESCC(C)N1C(=O)OCc2cc(Cl)ccc21
InChIInChI=1S/C11H12ClNO2/c1-7(2)13-10-4-3-9(12)5-8(10)6-15-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyLLKQVDZINBPINE-UHFFFAOYSA-N
XLogP3.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one (CID 71216831) is 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one is CC(C)N1C(=O)OCc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one?
The InChIKey is LLKQVDZINBPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-7(2)13-10-4-3-9(12)5-8(10)6-15-11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one?
6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one has a molecular weight of 225.67 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 71216831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).