2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid

C14H16N2O3 — CID 113478026

IUPAC2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
SMILESC#CCC(C)NC(=O)Nc1cccc(C)c1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-6-10(3)15-14(19)16-11-8-5-7-9(2)12(11)13(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWQDFZHIKVLJLMR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.23
Rot. Bonds4

About 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid

2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid (PubChem CID 113478026) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
PubChem CID113478026
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
SMILESC#CCC(C)NC(=O)Nc1cccc(C)c1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-6-10(3)15-14(19)16-11-8-5-7-9(2)12(11)13(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWQDFZHIKVLJLMR-UHFFFAOYSA-N
XLogP2.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pent-4-yn-2-yl-3-phenylurea
CID 115661055
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
1-(2-methoxyphenyl)-3-pent-4-yn-2-ylurea
CID 115662879
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-acetamido-6-methylbenzoic acid
CID 2801400
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-(2,2-difluoroethylcarbamoylamino)-6-methylbenzoic acid
CID 113303927
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
1-(2,3-dimethylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110890295
2-(3-ethylpentan-3-ylcarbamoylamino)-6-methylbenzoic acid
CID 65042747
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid (CID 113478026) is 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid is C#CCC(C)NC(=O)Nc1cccc(C)c1C(=O)O.
What is the InChIKey of 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid?
The InChIKey is WQDFZHIKVLJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-6-10(3)15-14(19)16-11-8-5-7-9(2)12(11)13(17)18/h1,5,7-8,10H,6H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid?
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 113478026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).