2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid

C17H15NO3 — CID 66397245

IUPAC2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(20)11-18(13-7-2-1-3-8-13)17(21)15-10-12-6-4-5-9-14(12)15/h1-9,15H,10-11H2,(H,19,20)
InChIKeyLCQUBGBLGGUVIF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.44
Rot. Bonds4

About 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid

2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid (PubChem CID 66397245) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
PubChem CID66397245
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid
SMILESO=C(O)CN(C(=O)C1Cc2ccccc21)c1ccccc1
InChIInChI=1S/C17H15NO3/c19-16(20)11-18(13-7-2-1-3-8-13)17(21)15-10-12-6-4-5-9-14(12)15/h1-9,15H,10-11H2,(H,19,20)
InChIKeyLCQUBGBLGGUVIF-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
CID 164641554
N-(2-hydroxyethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396917
N-(2-aminoethyl)-N-cyclobutylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 102874151
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-phenylethanone
CID 23248
N-(2-amino-2-hydroxyiminoethyl)-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136038
N-(3-aminopropyl)-N-ethylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66396266
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 66397141
2-[N-(pyrrolidine-3-carbonyl)anilino]acetic acid
CID 63007265
2-(N-[(2S)-pyrrolidine-2-carbonyl]anilino)acetic acid
CID 61160891
2-(N-[(1S,2R)-2-sulfanylcyclohexanecarbonyl]anilino)acetic acid
CID 20642356
methyl 2-[bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl(cyclopentyl)amino]acetate
CID 80717906

Frequently Asked Questions

What is the IUPAC name of 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid (CID 66397245) is 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid is O=C(O)CN(C(=O)C1Cc2ccccc21)c1ccccc1.
What is the InChIKey of 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid?
The InChIKey is LCQUBGBLGGUVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-16(20)11-18(13-7-2-1-3-8-13)17(21)15-10-12-6-4-5-9-14(12)15/h1-9,15H,10-11H2,(H,19,20).
What are the key properties of 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid?
2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)anilino]acetic acid is sourced from PubChem (CID 66397245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).