5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid

C12H11NO8 — CID 174622074

IUPAC5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid
SMILESNC(=O)c1cc(C(=O)O)c(C(=O)O)c(CCO)c1C(=O)O
InChIInChI=1S/C12H11NO8/c13-9(15)5-3-6(10(16)17)8(12(20)21)4(1-2-14)7(5)11(18)19/h3,14H,1-2H2,(H2,13,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyMHALJKSUAYBYKJ-UHFFFAOYSA-N
MW297.22 g/mol
LogP-0.59
Rot. Bonds6

About 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid

5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid (PubChem CID 174622074) has the molecular formula C12H11NO8 and a molecular weight of 297.22 g/mol. Its IUPAC name is 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid
PubChem CID174622074
Molecular FormulaC12H11NO8
Molecular Weight297.22 g/mol
Exact Mass297.05
IUPAC Name5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid
SMILESNC(=O)c1cc(C(=O)O)c(C(=O)O)c(CCO)c1C(=O)O
InChIInChI=1S/C12H11NO8/c13-9(15)5-3-6(10(16)17)8(12(20)21)4(1-2-14)7(5)11(18)19/h3,14H,1-2H2,(H2,13,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyMHALJKSUAYBYKJ-UHFFFAOYSA-N
XLogP-0.59
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 19913521
2,4-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 22937154
4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 139624390
2-(2-hydroxyethyl)-3-(3-hydroxypropyl)terephthalic acid
CID 175802536
3-(2-hydroxyethyl)-4-phenyl-5-(2-prop-2-enoyloxyethyl)phthalic acid
CID 175357471
4-ethyl-3-(2-hydroxyethyl)-5-(2-methylprop-2-enoyloxy)phthalic acid
CID 150668203
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
2,5-bis(2-hydroxyethyl)terephthalic acid
CID 175518382
4,5-dicarbamoyl-2-(2-hydroxyethylcarbamoyl)benzoic acid
CID 70525857
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
2-acetyl-5-carbamoylterephthalic acid
CID 123957028
4-(4-hydroxybutoxycarbonyl)-2,3-bis(2-hydroxyethyl)benzoic acid
CID 20519540

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid (CID 174622074) is 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid is NC(=O)c1cc(C(=O)O)c(C(=O)O)c(CCO)c1C(=O)O.
What is the InChIKey of 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid?
The InChIKey is MHALJKSUAYBYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO8/c13-9(15)5-3-6(10(16)17)8(12(20)21)4(1-2-14)7(5)11(18)19/h3,14H,1-2H2,(H2,13,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid?
5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid has a molecular weight of 297.22 g/mol, XLogP of -0.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-3-(2-hydroxyethyl)benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 174622074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).