2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid

C13H11NO5 — CID 116918543

IUPAC2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C1COc2ccc(C(=O)C3CC3C(=O)O)cc2N1
InChIInChI=1S/C13H11NO5/c15-11-5-19-10-2-1-6(3-9(10)14-11)12(16)7-4-8(7)13(17)18/h1-3,7-8H,4-5H2,(H,14,15)(H,17,18)
InChIKeyIHHNPMNHUDKOIP-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.92
Rot. Bonds3

About 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid

2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 116918543) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID116918543
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid
SMILESO=C1COc2ccc(C(=O)C3CC3C(=O)O)cc2N1
InChIInChI=1S/C13H11NO5/c15-11-5-19-10-2-1-6(3-9(10)14-11)12(16)7-4-8(7)13(17)18/h1-3,7-8H,4-5H2,(H,14,15)(H,17,18)
InChIKeyIHHNPMNHUDKOIP-UHFFFAOYSA-N
XLogP0.92
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,4,5-trimethyloxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 65155065
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
6-(oxolane-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43339532
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylic acid
CID 144816963
6-(2,2-dimethylcyclopentanecarbonyl)-4H-1,4-benzoxazin-3-one
CID 107176343
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
6-(3,5-difluorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 43339523
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid (CID 116918543) is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid is O=C1COc2ccc(C(=O)C3CC3C(=O)O)cc2N1.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is IHHNPMNHUDKOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-11-5-19-10-2-1-6(3-9(10)14-11)12(16)7-4-8(7)13(17)18/h1-3,7-8H,4-5H2,(H,14,15)(H,17,18).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid?
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116918543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).