3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid

C19H17NO4 — CID 5132033

IUPAC3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid
SMILESCC12C(=O)N(c3cccc(C(=O)O)c3)C(=O)C1C1C=CC2C12CC2
InChIInChI=1S/C19H17NO4/c1-18-13-6-5-12(19(13)7-8-19)14(18)15(21)20(17(18)24)11-4-2-3-10(9-11)16(22)23/h2-6,9,12-14H,7-8H2,1H3,(H,22,23)
InChIKeyHISBZJKSYYUJBS-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.48
Rot. Bonds2

About 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid

3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid (PubChem CID 5132033) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid
PubChem CID5132033
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid
SMILESCC12C(=O)N(c3cccc(C(=O)O)c3)C(=O)C1C1C=CC2C12CC2
InChIInChI=1S/C19H17NO4/c1-18-13-6-5-12(19(13)7-8-19)14(18)15(21)20(17(18)24)11-4-2-3-10(9-11)16(22)23/h2-6,9,12-14H,7-8H2,1H3,(H,22,23)
InChIKeyHISBZJKSYYUJBS-UHFFFAOYSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(15S,19R)-15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1102830
3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)benzoic acid
CID 11836675
3-[(15S,19S)-1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1275043
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 7026148
3-[(15R,19R)-1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1325564
3-(5,5-dimethyl-2-oxoimidazolidin-1-yl)benzoic acid
CID 105494157

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid?
The IUPAC name of 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid (CID 5132033) is 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid?
The canonical SMILES for 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid is CC12C(=O)N(c3cccc(C(=O)O)c3)C(=O)C1C1C=CC2C12CC2.
What is the InChIKey of 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid?
The InChIKey is HISBZJKSYYUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-18-13-6-5-12(19(13)7-8-19)14(18)15(21)20(17(18)24)11-4-2-3-10(9-11)16(22)23/h2-6,9,12-14H,7-8H2,1H3,(H,22,23).
What are the key properties of 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid?
3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl)benzoic acid is sourced from PubChem (CID 5132033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).