2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid

C12H12O5 — CID 156689031

IUPAC2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
SMILESCC1(C)COC(=O)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O5/c1-12(2)6-16-11(15)8-5-7(10(13)14)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyIXPCNXQJWDZFRR-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.71
Rot. Bonds1

About 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid

2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid (PubChem CID 156689031) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
PubChem CID156689031
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid
SMILESCC1(C)COC(=O)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C12H12O5/c1-12(2)6-16-11(15)8-5-7(10(13)14)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyIXPCNXQJWDZFRR-UHFFFAOYSA-N
XLogP1.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
CID 14470651
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
6,6-dimethylbenzo[c]chromene-9-carboxylic acid
CID 90880193
4-[2-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)ethynyl]benzoic acid
CID 67553053
6-(2-hydroxyacetyl)-2,2-dimethyl-3H-chromen-4-one
CID 163042609
4-(2-hydroxyphenyl)-2,2-dimethylchromene-6-carboxylic acid
CID 58406905
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
2,2-dimethyl-4-oxo-3,5-dihydro-1,5-benzoxazepine-8-carboxylic acid
CID 82231700
3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylic acid
CID 138523708
N-cyclopentyl-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793143
N-(2-acetylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805235
5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
CID 156872680

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid?
The IUPAC name of 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid (CID 156689031) is 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid is CC1(C)COC(=O)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid?
The InChIKey is IXPCNXQJWDZFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-12(2)6-16-11(15)8-5-7(10(13)14)3-4-9(8)17-12/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid?
2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid has a molecular weight of 236.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-3H-1,4-benzodioxepine-7-carboxylic acid is sourced from PubChem (CID 156689031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).