2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid

C17H14ClNO4 — CID 2871392

IUPAC2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl
InChIInChI=1S/C17H14ClNO4/c18-12-6-5-10(7-11(12)17(22)23)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2,(H,22,23)
InChIKeyIYDXRYYGRNQATP-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.74
Rot. Bonds2

About 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid

2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid (PubChem CID 2871392) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
PubChem CID2871392
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl
InChIInChI=1S/C17H14ClNO4/c18-12-6-5-10(7-11(12)17(22)23)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2,(H,22,23)
InChIKeyIYDXRYYGRNQATP-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.74
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

2-chloro-5-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 11880276
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
5-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 99733065
2-chloro-5-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 7250774
2-chloro-5-[(1S,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 100807249
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-morpholin-4-ylbenzoic acid
CID 68542297
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid (CID 2871392) is 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid is O=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid?
The InChIKey is IYDXRYYGRNQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-6-5-10(7-11(12)17(22)23)19-15(20)13-8-1-2-9(4-3-8)14(13)16(19)21/h1-2,5-9,13-14H,3-4H2,(H,22,23).
What are the key properties of 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid?
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid has a molecular weight of 331.76 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid is sourced from PubChem (CID 2871392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).