5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid

C14H14N2O5 — CID 106232282

IUPAC5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESC#CC(CC)NC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c1-3-10(4-2)15-14(21)16-11-6-8(12(17)18)5-9(7-11)13(19)20/h1,5-7,10H,4H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyLLSNPBSGTXUCAW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.62
Rot. Bonds5

About 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid

5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 106232282) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
PubChem CID106232282
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
SMILESC#CC(CC)NC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H14N2O5/c1-3-10(4-2)15-14(21)16-11-6-8(12(17)18)5-9(7-11)13(19)20/h1,5-7,10H,4H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyLLSNPBSGTXUCAW-UHFFFAOYSA-N
XLogP1.62
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
CID 103578284
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
3-(hex-5-yn-3-ylcarbamoylamino)benzoic acid
CID 113477980
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232069
2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
5-[(3,5-diethynylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 59499557
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
2-ethyl-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232185
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
2-bromo-5-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232534

Frequently Asked Questions

What is the IUPAC name of 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid (CID 106232282) is 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid is C#CC(CC)NC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is LLSNPBSGTXUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-3-10(4-2)15-14(21)16-11-6-8(12(17)18)5-9(7-11)13(19)20/h1,5-7,10H,4H2,2H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid?
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 106232282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).