5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid

C17H11NO5 — CID 59499607

IUPAC5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESC#Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H11NO5/c1-2-10-3-5-11(6-4-10)15(19)18-14-8-12(16(20)21)7-13(9-14)17(22)23/h1,3-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyROLLFLYKGRNQNJ-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.32
Rot. Bonds4

About 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid

5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 59499607) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID59499607
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
SMILESC#Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C17H11NO5/c1-2-10-3-5-11(6-4-10)15(19)18-14-8-12(16(20)21)7-13(9-14)17(22)23/h1,3-9H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyROLLFLYKGRNQNJ-UHFFFAOYSA-N
XLogP2.32
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 3,5-bis[(4-ethynylbenzoyl)amino]benzoate
CID 59499550
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 59499557
4-ethynylbenzoic acid;hydrochloride
CID 87425407
5-[[4-(thiophene-2-carbonylamino)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 17296915
4-ethynyl-N-methylbenzamide
CID 14596430
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
5-[(3-cyanobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 10448085
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
benzene-1,3-dicarboxylic acid;4-ethynyl-N-methylaniline
CID 174688480

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid (CID 59499607) is 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid is C#Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is ROLLFLYKGRNQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5/c1-2-10-3-5-11(6-4-10)15(19)18-14-8-12(16(20)21)7-13(9-14)17(22)23/h1,3-9H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59499607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).