2-oxo-1-benzazepine-3,4-dicarboxylic acid

C12H7NO5 — CID 87978179

IUPAC2-oxo-1-benzazepine-3,4-dicarboxylic acid
SMILESO=C(O)c1cc2ccccc2nc(=O)c1C(=O)O
InChIInChI=1S/C12H7NO5/c14-10-9(12(17)18)7(11(15)16)5-6-3-1-2-4-8(6)13-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyVZDMHFCTEOEKOD-UHFFFAOYSA-N
MW245.19 g/mol
LogP0.99
Rot. Bonds2

About 2-oxo-1-benzazepine-3,4-dicarboxylic acid

2-oxo-1-benzazepine-3,4-dicarboxylic acid (PubChem CID 87978179) has the molecular formula C12H7NO5 and a molecular weight of 245.19 g/mol. Its IUPAC name is 2-oxo-1-benzazepine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name2-oxo-1-benzazepine-3,4-dicarboxylic acid
PubChem CID87978179
Molecular FormulaC12H7NO5
Molecular Weight245.19 g/mol
Exact Mass245.03
IUPAC Name2-oxo-1-benzazepine-3,4-dicarboxylic acid
SMILESO=C(O)c1cc2ccccc2nc(=O)c1C(=O)O
InChIInChI=1S/C12H7NO5/c14-10-9(12(17)18)7(11(15)16)5-6-3-1-2-4-8(6)13-10/h1-5H,(H,15,16)(H,17,18)
InChIKeyVZDMHFCTEOEKOD-UHFFFAOYSA-N
XLogP0.99
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-benzazepine-3,4-dicarboxylic acid?
The IUPAC name of 2-oxo-1-benzazepine-3,4-dicarboxylic acid (CID 87978179) is 2-oxo-1-benzazepine-3,4-dicarboxylic acid.
What is the SMILES notation for 2-oxo-1-benzazepine-3,4-dicarboxylic acid?
The canonical SMILES for 2-oxo-1-benzazepine-3,4-dicarboxylic acid is O=C(O)c1cc2ccccc2nc(=O)c1C(=O)O.
What is the InChIKey of 2-oxo-1-benzazepine-3,4-dicarboxylic acid?
The InChIKey is VZDMHFCTEOEKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO5/c14-10-9(12(17)18)7(11(15)16)5-6-3-1-2-4-8(6)13-10/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 2-oxo-1-benzazepine-3,4-dicarboxylic acid?
2-oxo-1-benzazepine-3,4-dicarboxylic acid has a molecular weight of 245.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-benzazepine-3,4-dicarboxylic acid is sourced from PubChem (CID 87978179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).