4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid

C18H15NO4 — CID 2861031

IUPAC4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C18H15NO4/c20-16-14-10-5-6-11(13-7-12(10)13)15(14)17(21)19(16)9-3-1-8(2-4-9)18(22)23/h1-6,10-15H,7H2,(H,22,23)
InChIKeyMFXRVNBWYHSTOY-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.94
Rot. Bonds2

About 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid

4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid (PubChem CID 2861031) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid
PubChem CID2861031
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1
InChIInChI=1S/C18H15NO4/c20-16-14-10-5-6-11(13-7-12(10)13)15(14)17(21)19(16)9-3-1-8(2-4-9)18(22)23/h1-6,10-15H,7H2,(H,22,23)
InChIKeyMFXRVNBWYHSTOY-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.94
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

4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 702292
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
Methyl 4-(5,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 4414625
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
Benzoic acid, 4-(1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl)-
CID 38376
4-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
CID 17604105
methyl 4-({[3-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)phenyl]carbonyl}amino)benzoate
CID 2936631
2-(2-Biphenylyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 897001

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid (CID 2861031) is 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1.
What is the InChIKey of 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid?
The InChIKey is MFXRVNBWYHSTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-16-14-10-5-6-11(13-7-12(10)13)15(14)17(21)19(16)9-3-1-8(2-4-9)18(22)23/h1-6,10-15H,7H2,(H,22,23).
What are the key properties of 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid?
4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid has a molecular weight of 309.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoic acid is sourced from PubChem (CID 2861031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).