(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid

C16H11NO4 — CID 6438761

IUPAC(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid
SMILESO=C1Oc2cccc(C(=O)O)c2N/C1=C\c1ccccc1
InChIInChI=1S/C16H11NO4/c18-15(19)11-7-4-8-13-14(11)17-12(16(20)21-13)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)/b12-9-
InChIKeyINMSMQQFIAUCNQ-XFXZXTDPSA-N
MW281.27 g/mol
LogP2.76
Rot. Bonds2

About (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid

(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid (PubChem CID 6438761) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid
PubChem CID6438761
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid
SMILESO=C1Oc2cccc(C(=O)O)c2N/C1=C\c1ccccc1
InChIInChI=1S/C16H11NO4/c18-15(19)11-7-4-8-13-14(11)17-12(16(20)21-13)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)/b12-9-
InChIKeyINMSMQQFIAUCNQ-XFXZXTDPSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methoxyphenylamino)benzoic acid
CID 202774
4-Methoxyacridin-9(10H)-one
CID 51991
10H-phenoxazine-1-carboxylic Acid
CID 4556427
4-Hydroxy-8-methoxy-2-quinolinecarboxylic acid
CID 76230
(3-Phenoxybenzoylamino)benzoic acid deriv., 23h
CID 11429967
2-(2-Phenoxyanilino)benzoic acid
CID 44521009
6-(Benzyloxy)-2h-benzo[d][1,3]oxazine-2,4(1h)-dione
CID 53956885
Methyl 4-hydroxy-8-methoxyquinoline-2-carboxylate
CID 2801536
2-(4-Fluoro-3-phenoxybenzoylamino)benzoic acid
CID 11233439
3-{3-[(2-Carboxyphenyl)carbamoyl]phenoxy}benzoic acid
CID 11291848
2-(3-Phenoxybenzoylamino)benzoic acid
CID 11325072
2-Benzoylamino benzoic acid deriv., 28j
CID 11484922

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid (CID 6438761) is (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid is O=C1Oc2cccc(C(=O)O)c2N/C1=C\c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is INMSMQQFIAUCNQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H11NO4/c18-15(19)11-7-4-8-13-14(11)17-12(16(20)21-13)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)/b12-9-.
What are the key properties of (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid?
(3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-2-oxo-4H-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 6438761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).