4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid

C12H13N3O6 — CID 70525857

IUPAC4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)c(C(=O)NCCO)cc1C(N)=O
InChIInChI=1S/C12H13N3O6/c13-9(17)5-3-7(11(19)15-1-2-16)8(12(20)21)4-6(5)10(14)18/h3-4,16H,1-2H2,(H2,13,17)(H2,14,18)(H,15,19)(H,20,21)
InChIKeyDHJLUYZKKDJWAN-UHFFFAOYSA-N
MW295.25 g/mol
LogP-1.70
Rot. Bonds6

About 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid

4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid (PubChem CID 70525857) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid
PubChem CID70525857
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid
SMILESNC(=O)c1cc(C(=O)O)c(C(=O)NCCO)cc1C(N)=O
InChIInChI=1S/C12H13N3O6/c13-9(17)5-3-7(11(19)15-1-2-16)8(12(20)21)4-6(5)10(14)18/h3-4,16H,1-2H2,(H2,13,17)(H2,14,18)(H,15,19)(H,20,21)
InChIKeyDHJLUYZKKDJWAN-UHFFFAOYSA-N
XLogP-1.70
TPSA172.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid?
The IUPAC name of 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid (CID 70525857) is 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid.
What is the SMILES notation for 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid?
The canonical SMILES for 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid is NC(=O)c1cc(C(=O)O)c(C(=O)NCCO)cc1C(N)=O.
What is the InChIKey of 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid?
The InChIKey is DHJLUYZKKDJWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c13-9(17)5-3-7(11(19)15-1-2-16)8(12(20)21)4-6(5)10(14)18/h3-4,16H,1-2H2,(H2,13,17)(H2,14,18)(H,15,19)(H,20,21).
What are the key properties of 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid?
4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid has a molecular weight of 295.25 g/mol, XLogP of -1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid is sourced from PubChem (CID 70525857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).