2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid

C10H11NO4 — CID 75528858

IUPAC2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid
SMILESC=C1OC2CC(C(=O)O)C=CC2NC1=O
InChIInChI=1S/C10H11NO4/c1-5-9(12)11-7-3-2-6(10(13)14)4-8(7)15-5/h2-3,6-8H,1,4H2,(H,11,12)(H,13,14)
InChIKeyWNMPQEGJLZLCFC-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.04
Rot. Bonds1

About 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid

2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid (PubChem CID 75528858) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid.

Molecular Properties

Compound Name2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid
PubChem CID75528858
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid
SMILESC=C1OC2CC(C(=O)O)C=CC2NC1=O
InChIInChI=1S/C10H11NO4/c1-5-9(12)11-7-3-2-6(10(13)14)4-8(7)15-5/h2-3,6-8H,1,4H2,(H,11,12)(H,13,14)
InChIKeyWNMPQEGJLZLCFC-UHFFFAOYSA-N
XLogP0.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid?
The IUPAC name of 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid (CID 75528858) is 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid.
What is the SMILES notation for 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid?
The canonical SMILES for 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid is C=C1OC2CC(C(=O)O)C=CC2NC1=O.
What is the InChIKey of 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid?
The InChIKey is WNMPQEGJLZLCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-5-9(12)11-7-3-2-6(10(13)14)4-8(7)15-5/h2-3,6-8H,1,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid?
2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-oxo-4a,7,8,8a-tetrahydro-4H-1,4-benzoxazine-7-carboxylic acid is sourced from PubChem (CID 75528858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).