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

C10H10ClNO2 — CID 30631

IUPAC6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
InChIKeySHGXSFRQFGAMKD-UHFFFAOYSA-N
MW211.65 g/mol
LogP3.14
Rot. Bonds

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

6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 30631) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID30631
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C10H10ClNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
InChIKeySHGXSFRQFGAMKD-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 30631) is 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is SHGXSFRQFGAMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13).
What are the key properties of 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 211.65 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 30631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).