3-(but-2-ynoylamino)-4-methylbenzoic acid

C12H11NO3 — CID 107986394

IUPAC3-(but-2-ynoylamino)-4-methylbenzoic acid
SMILESCC#CC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H11NO3/c1-3-4-11(14)13-10-7-9(12(15)16)6-5-8(10)2/h5-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHLEZVWUGZBNWIT-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.66
Rot. Bonds2

About 3-(but-2-ynoylamino)-4-methylbenzoic acid

3-(but-2-ynoylamino)-4-methylbenzoic acid (PubChem CID 107986394) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)-4-methylbenzoic acid
PubChem CID107986394
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(but-2-ynoylamino)-4-methylbenzoic acid
SMILESCC#CC(=O)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C12H11NO3/c1-3-4-11(14)13-10-7-9(12(15)16)6-5-8(10)2/h5-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHLEZVWUGZBNWIT-UHFFFAOYSA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113
N-(3-tert-butyl-2-fluoro-4-methylphenyl)but-2-ynamide
CID 170149375
3-[[(E)-3-carboxybut-2-enoyl]amino]-4-methylbenzoic acid
CID 82335616
3-[[4-(dimethylamino)benzoyl]amino]-4-methylbenzoic acid
CID 24695586
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(but-2-ynoylamino)-4-methylbenzoic acid (CID 107986394) is 3-(but-2-ynoylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)-4-methylbenzoic acid is CC#CC(=O)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-(but-2-ynoylamino)-4-methylbenzoic acid?
The InChIKey is HLEZVWUGZBNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-4-11(14)13-10-7-9(12(15)16)6-5-8(10)2/h5-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(but-2-ynoylamino)-4-methylbenzoic acid?
3-(but-2-ynoylamino)-4-methylbenzoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)-4-methylbenzoic acid is sourced from PubChem (CID 107986394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).