5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid

C19H12N2O5 — CID 59499557

IUPAC5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
SMILESC#Cc1cc(C#C)cc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H12N2O5/c1-3-11-5-12(4-2)7-15(6-11)20-19(26)21-16-9-13(17(22)23)8-14(10-16)18(24)25/h1-2,5-10H,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyGZTHFMJPKYIEGZ-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.69
Rot. Bonds4

About 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid

5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 59499557) has the molecular formula C19H12N2O5 and a molecular weight of 348.31 g/mol. Its IUPAC name is 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
PubChem CID59499557
Molecular FormulaC19H12N2O5
Molecular Weight348.31 g/mol
Exact Mass348.07
IUPAC Name5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
SMILESC#Cc1cc(C#C)cc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H12N2O5/c1-3-11-5-12(4-2)7-15(6-11)20-19(26)21-16-9-13(17(22)23)8-14(10-16)18(24)25/h1-2,5-10H,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyGZTHFMJPKYIEGZ-UHFFFAOYSA-N
XLogP2.69
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
5-[(4-ethynylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 59499607
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
dimethyl 5-[(4-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylate
CID 59499610
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
lithium 3,5-bis[(3-ethynylphenyl)carbamoylamino]benzoate
CID 59499694
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
5-[(2-amino-2-oxoethyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 61187988
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
5-(prop-2-enylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 61193523
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid (CID 59499557) is 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid is C#Cc1cc(C#C)cc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is GZTHFMJPKYIEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5/c1-3-11-5-12(4-2)7-15(6-11)20-19(26)21-16-9-13(17(22)23)8-14(10-16)18(24)25/h1-2,5-10H,(H,22,23)(H,24,25)(H2,20,21,26).
What are the key properties of 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59499557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).