2-carbamoyl-5-formylterephthalic acid

C10H7NO6 — CID 89087191

IUPAC2-carbamoyl-5-formylterephthalic acid
SMILESNC(=O)c1cc(C(=O)O)c(C=O)cc1C(=O)O
InChIInChI=1S/C10H7NO6/c11-8(13)6-2-5(9(14)15)4(3-12)1-7(6)10(16)17/h1-3H,(H2,11,13)(H,14,15)(H,16,17)
InChIKeyDGNUGCZQTUWLLI-UHFFFAOYSA-N
MW237.17 g/mol
LogP-0.01
Rot. Bonds4

About 2-carbamoyl-5-formylterephthalic acid

2-carbamoyl-5-formylterephthalic acid (PubChem CID 89087191) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-carbamoyl-5-formylterephthalic acid.

Molecular Properties

Compound Name2-carbamoyl-5-formylterephthalic acid
PubChem CID89087191
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name2-carbamoyl-5-formylterephthalic acid
SMILESNC(=O)c1cc(C(=O)O)c(C=O)cc1C(=O)O
InChIInChI=1S/C10H7NO6/c11-8(13)6-2-5(9(14)15)4(3-12)1-7(6)10(16)17/h1-3H,(H2,11,13)(H,14,15)(H,16,17)
InChIKeyDGNUGCZQTUWLLI-UHFFFAOYSA-N
XLogP-0.01
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-carbamoyl-5-formylterephthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-5-formylterephthalic acid?
The IUPAC name of 2-carbamoyl-5-formylterephthalic acid (CID 89087191) is 2-carbamoyl-5-formylterephthalic acid.
What is the SMILES notation for 2-carbamoyl-5-formylterephthalic acid?
The canonical SMILES for 2-carbamoyl-5-formylterephthalic acid is NC(=O)c1cc(C(=O)O)c(C=O)cc1C(=O)O.
What is the InChIKey of 2-carbamoyl-5-formylterephthalic acid?
The InChIKey is DGNUGCZQTUWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c11-8(13)6-2-5(9(14)15)4(3-12)1-7(6)10(16)17/h1-3H,(H2,11,13)(H,14,15)(H,16,17).
What are the key properties of 2-carbamoyl-5-formylterephthalic acid?
2-carbamoyl-5-formylterephthalic acid has a molecular weight of 237.17 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-5-formylterephthalic acid is sourced from PubChem (CID 89087191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).