3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

C14H16N2O3 — CID 106232069

IUPAC3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16-12-9(3)7-6-8-11(12)13(17)18/h1,6-8,10H,5H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPYGLFSXFGYITBI-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.23
Rot. Bonds4

About 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid

3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (PubChem CID 106232069) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
PubChem CID106232069
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
SMILESC#CC(CC)NC(=O)Nc1c(C)cccc1C(=O)O
InChIInChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16-12-9(3)7-6-8-11(12)13(17)18/h1,6-8,10H,5H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyPYGLFSXFGYITBI-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

2-hydroxy-3-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 114161543
2-methyl-5-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232291
2-(4-methoxybutan-2-ylcarbamoylamino)-3-methylbenzoic acid
CID 64605302
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
2-(hex-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232672
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
2-(2,2-dimethylbutylcarbamoylamino)-3-methylbenzoic acid
CID 103463175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid (CID 106232069) is 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is C#CC(CC)NC(=O)Nc1c(C)cccc1C(=O)O.
What is the InChIKey of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
The InChIKey is PYGLFSXFGYITBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-10(5-2)15-14(19)16-12-9(3)7-6-8-11(12)13(17)18/h1,6-8,10H,5H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid?
3-methyl-2-(pent-1-yn-3-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 3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106232069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).