3-(hept-6-ynoylamino)-2-methylbenzoic acid

C15H17NO3 — CID 114028502

IUPAC3-(hept-6-ynoylamino)-2-methylbenzoic acid
SMILESC#CCCCCC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H17NO3/c1-3-4-5-6-10-14(17)16-13-9-7-8-12(11(13)2)15(18)19/h1,7-9H,4-6,10H2,2H3,(H,16,17)(H,18,19)
InChIKeyFQKNUUYPVQGLJM-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.83
Rot. Bonds6

About 3-(hept-6-ynoylamino)-2-methylbenzoic acid

3-(hept-6-ynoylamino)-2-methylbenzoic acid (PubChem CID 114028502) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(hept-6-ynoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(hept-6-ynoylamino)-2-methylbenzoic acid
PubChem CID114028502
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(hept-6-ynoylamino)-2-methylbenzoic acid
SMILESC#CCCCCC(=O)Nc1cccc(C(=O)O)c1C
InChIInChI=1S/C15H17NO3/c1-3-4-5-6-10-14(17)16-13-9-7-8-12(11(13)2)15(18)19/h1,7-9H,4-6,10H2,2H3,(H,16,17)(H,18,19)
InChIKeyFQKNUUYPVQGLJM-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
3-(hept-6-ynoylamino)-4-methylbenzoic acid
CID 114028456
6-[2-methyl-3-(methylcarbamoyl)anilino]-6-oxohexanoic acid
CID 60940913
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
N-(2-hydroxy-4-methylphenyl)hept-6-ynamide
CID 103907404
2-chloro-3-(hexanoylamino)benzoic acid
CID 58066004
2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602120
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460

Frequently Asked Questions

What is the IUPAC name of 3-(hept-6-ynoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(hept-6-ynoylamino)-2-methylbenzoic acid (CID 114028502) is 3-(hept-6-ynoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(hept-6-ynoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(hept-6-ynoylamino)-2-methylbenzoic acid is C#CCCCCC(=O)Nc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-(hept-6-ynoylamino)-2-methylbenzoic acid?
The InChIKey is FQKNUUYPVQGLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-4-5-6-10-14(17)16-13-9-7-8-12(11(13)2)15(18)19/h1,7-9H,4-6,10H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(hept-6-ynoylamino)-2-methylbenzoic acid?
3-(hept-6-ynoylamino)-2-methylbenzoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hept-6-ynoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 114028502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).