2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid

C13H12ClNO4 — CID 82025803

IUPAC2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO4/c1-2-5-15-9-6-8(14)3-4-10(9)19-11(13(15)18)7-12(16)17/h2-4,6,11H,1,5,7H2,(H,16,17)
InChIKeyFKDJKODWRVYEET-UHFFFAOYSA-N
MW281.69 g/mol
LogP2.09
Rot. Bonds4

About 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid

2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 82025803) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
PubChem CID82025803
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H12ClNO4/c1-2-5-15-9-6-8(14)3-4-10(9)19-11(13(15)18)7-12(16)17/h2-4,6,11H,1,5,7H2,(H,16,17)
InChIKeyFKDJKODWRVYEET-UHFFFAOYSA-N
XLogP2.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044480
2-[6-chloro-4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044357
2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044607
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
2-methyl-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82025247
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
4-(2-amino-2-methylpropyl)-6-chloro-2-ethyl-1,4-benzoxazin-3-one
CID 82143212

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid (CID 82025803) is 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid is C=CCN1C(=O)C(CC(=O)O)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is FKDJKODWRVYEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-2-5-15-9-6-8(14)3-4-10(9)19-11(13(15)18)7-12(16)17/h2-4,6,11H,1,5,7H2,(H,16,17).
What are the key properties of 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid?
2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 281.69 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 82025803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).