7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one

C10H10ClNO2 — CID 115095195

IUPAC7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2ccc(Cl)cc2OC1=O
InChIInChI=1S/C10H10ClNO2/c1-10(2)9(13)14-8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3
InChIKeyKSSAYEJGJWRAQC-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.45
Rot. Bonds

About 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one

7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one (PubChem CID 115095195) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
PubChem CID115095195
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one
SMILESCC1(C)Nc2ccc(Cl)cc2OC1=O
InChIInChI=1S/C10H10ClNO2/c1-10(2)9(13)14-8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3
InChIKeyKSSAYEJGJWRAQC-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-dichloro-10H-phenoxazine
CID 139887196
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
CID 84667919
1-(7-chloro-10H-phenoxazin-2-yl)ethanone
CID 170632598
5-hydroxy-3,3-dimethyl-4H-1,4-benzoxazin-2-one
CID 115094866
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
7-chlorospiro[4H-1,4-benzoxazine-2,1'-cyclopropane]-3-one
CID 115097111
8-chloro-2-hydroxy-5H-benzo[b][1,4]benzoxazepin-6-one
CID 71651718
7-chloro-2,2-dimethyl-3,5-dihydro-1,5-benzoxazepin-4-one
CID 104523490
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-chloro-3,3-dimethyl-1H-indol-2-one
CID 58398957

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The IUPAC name of 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one (CID 115095195) is 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one.
What is the SMILES notation for 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The canonical SMILES for 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one is CC1(C)Nc2ccc(Cl)cc2OC1=O.
What is the InChIKey of 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
The InChIKey is KSSAYEJGJWRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-10(2)9(13)14-8-5-6(11)3-4-7(8)12-10/h3-5,12H,1-2H3.
What are the key properties of 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one?
7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one has a molecular weight of 211.65 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,3-dimethyl-4H-1,4-benzoxazin-2-one is sourced from PubChem (CID 115095195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).