6-carbamoyl-2,3,4-trihydroxybenzoic acid

C8H7NO6 — CID 19799319

IUPAC6-carbamoyl-2,3,4-trihydroxybenzoic acid
SMILESNC(=O)c1cc(O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C8H7NO6/c9-7(13)2-1-3(10)5(11)6(12)4(2)8(14)15/h1,10-12H,(H2,9,13)(H,14,15)
InChIKeyCRFAXCUFMXSBIJ-UHFFFAOYSA-N
MW213.14 g/mol
LogP-0.40
Rot. Bonds2

About 6-carbamoyl-2,3,4-trihydroxybenzoic acid

6-carbamoyl-2,3,4-trihydroxybenzoic acid (PubChem CID 19799319) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 6-carbamoyl-2,3,4-trihydroxybenzoic acid.

Molecular Properties

Compound Name6-carbamoyl-2,3,4-trihydroxybenzoic acid
PubChem CID19799319
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name6-carbamoyl-2,3,4-trihydroxybenzoic acid
SMILESNC(=O)c1cc(O)c(O)c(O)c1C(=O)O
InChIInChI=1S/C8H7NO6/c9-7(13)2-1-3(10)5(11)6(12)4(2)8(14)15/h1,10-12H,(H2,9,13)(H,14,15)
InChIKeyCRFAXCUFMXSBIJ-UHFFFAOYSA-N
XLogP-0.40
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-carbamoyl-2,3,4-trihydroxybenzoic acid?
The IUPAC name of 6-carbamoyl-2,3,4-trihydroxybenzoic acid (CID 19799319) is 6-carbamoyl-2,3,4-trihydroxybenzoic acid.
What is the SMILES notation for 6-carbamoyl-2,3,4-trihydroxybenzoic acid?
The canonical SMILES for 6-carbamoyl-2,3,4-trihydroxybenzoic acid is NC(=O)c1cc(O)c(O)c(O)c1C(=O)O.
What is the InChIKey of 6-carbamoyl-2,3,4-trihydroxybenzoic acid?
The InChIKey is CRFAXCUFMXSBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c9-7(13)2-1-3(10)5(11)6(12)4(2)8(14)15/h1,10-12H,(H2,9,13)(H,14,15).
What are the key properties of 6-carbamoyl-2,3,4-trihydroxybenzoic acid?
6-carbamoyl-2,3,4-trihydroxybenzoic acid has a molecular weight of 213.14 g/mol, XLogP of -0.40, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoyl-2,3,4-trihydroxybenzoic acid is sourced from PubChem (CID 19799319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).