2-acetyl-5-carbamoylterephthalic acid

C11H9NO6 — CID 123957028

IUPAC2-acetyl-5-carbamoylterephthalic acid
SMILESCC(=O)c1cc(C(=O)O)c(C(N)=O)cc1C(=O)O
InChIInChI=1S/C11H9NO6/c1-4(13)5-2-8(11(17)18)6(9(12)14)3-7(5)10(15)16/h2-3H,1H3,(H2,12,14)(H,15,16)(H,17,18)
InChIKeyKNHYVZXKUKGIOP-UHFFFAOYSA-N
MW251.19 g/mol
LogP0.38
Rot. Bonds4

About 2-acetyl-5-carbamoylterephthalic acid

2-acetyl-5-carbamoylterephthalic acid (PubChem CID 123957028) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-acetyl-5-carbamoylterephthalic acid.

Molecular Properties

Compound Name2-acetyl-5-carbamoylterephthalic acid
PubChem CID123957028
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-acetyl-5-carbamoylterephthalic acid
SMILESCC(=O)c1cc(C(=O)O)c(C(N)=O)cc1C(=O)O
InChIInChI=1S/C11H9NO6/c1-4(13)5-2-8(11(17)18)6(9(12)14)3-7(5)10(15)16/h2-3H,1H3,(H2,12,14)(H,15,16)(H,17,18)
InChIKeyKNHYVZXKUKGIOP-UHFFFAOYSA-N
XLogP0.38
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-5-(2,2-dimethylpropanoyl)terephthalic acid
CID 89488713
2-acetyl-4-methylbenzamide
CID 163253724
2-acetyl-4-chlorobenzamide
CID 157282795
2-carbamoyl-5-formylterephthalic acid
CID 89087191
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
3,4-diacetylbenzamide
CID 70447380
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
2-acetyl-5-chlorobenzoic acid
CID 11229391
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
2-acetyl-5-fluorobenzoic acid
CID 117279010
benzene-1,2,4,5-tetracarboxylic acid;ethene
CID 69404870

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-carbamoylterephthalic acid?
The IUPAC name of 2-acetyl-5-carbamoylterephthalic acid (CID 123957028) is 2-acetyl-5-carbamoylterephthalic acid.
What is the SMILES notation for 2-acetyl-5-carbamoylterephthalic acid?
The canonical SMILES for 2-acetyl-5-carbamoylterephthalic acid is CC(=O)c1cc(C(=O)O)c(C(N)=O)cc1C(=O)O.
What is the InChIKey of 2-acetyl-5-carbamoylterephthalic acid?
The InChIKey is KNHYVZXKUKGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-4(13)5-2-8(11(17)18)6(9(12)14)3-7(5)10(15)16/h2-3H,1H3,(H2,12,14)(H,15,16)(H,17,18).
What are the key properties of 2-acetyl-5-carbamoylterephthalic acid?
2-acetyl-5-carbamoylterephthalic acid has a molecular weight of 251.19 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-carbamoylterephthalic acid is sourced from PubChem (CID 123957028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).