2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid

C13H15NO7 — CID 177290800

IUPAC2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C13H15NO7/c15-5-3-14(4-6-16)11(17)10-7-8(12(18)19)1-2-9(10)13(20)21/h1-2,7,15-16H,3-6H2,(H,18,19)(H,20,21)
InChIKeyBBTZSSITHNUHSN-UHFFFAOYSA-N
MW297.26 g/mol
LogP-0.49
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid

2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid (PubChem CID 177290800) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid
PubChem CID177290800
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C13H15NO7/c15-5-3-14(4-6-16)11(17)10-7-8(12(18)19)1-2-9(10)13(20)21/h1-2,7,15-16H,3-6H2,(H,18,19)(H,20,21)
InChIKeyBBTZSSITHNUHSN-UHFFFAOYSA-N
XLogP-0.49
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-[ethyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60662044
benzene-1,2,4-tricarboxylic acid;5-hydroxypentanoic acid
CID 159017854
2-[hexyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60949991
3-(dipropylcarbamoyl)-4-methoxybenzoic acid
CID 129054402
benzene-1,2,4-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 175045405
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
3,4-diamino-N,N-bis(2-hydroxyethyl)benzamide
CID 94810814
benzene-1,2,4-tricarboxylic acid;butanedioic acid;hexanedioic acid
CID 70425971
benzene-1,2,4-tricarboxylic acid;11-methyldodecan-1-ol
CID 175704292
4-amino-N,N-bis(2-hydroxyethyl)-3-(trifluoromethyl)benzamide
CID 62160495

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid (CID 177290800) is 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(C(=O)N(CCO)CCO)c1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid?
The InChIKey is BBTZSSITHNUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c15-5-3-14(4-6-16)11(17)10-7-8(12(18)19)1-2-9(10)13(20)21/h1-2,7,15-16H,3-6H2,(H,18,19)(H,20,21).
What are the key properties of 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid?
2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid has a molecular weight of 297.26 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)carbamoyl]terephthalic acid is sourced from PubChem (CID 177290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).