2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

C16H14ClNO4 — CID 98353746

IUPAC2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H14ClNO4/c17-11-4-3-9(6-10(11)16(21)22)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)/t7-,8-,12-,13-/m0/s1
InChIKeyKRUYPXOVYUEFOO-XMUKKISLSA-N
MW319.74 g/mol
LogP2.57
Rot. Bonds2

About 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid

2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (PubChem CID 98353746) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
PubChem CID98353746
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
SMILESO=C(O)c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H14ClNO4/c17-11-4-3-9(6-10(11)16(21)22)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)/t7-,8-,12-,13-/m0/s1
InChIKeyKRUYPXOVYUEFOO-XMUKKISLSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S)-4-[3-(azepane-1-carbonyl)-4-chlorophenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98141453
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
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
(1R,2R,6S,7S)-4-(3-chloro-4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546488
2-chloro-N-cyclohexyl-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylbenzamide
CID 98351981
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
5-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 99733065
4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2932256
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(1S,2S,6S,7S)-4-[4-chloro-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98187138
5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
CID 19181197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid (CID 98353746) is 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is O=C(O)c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
The InChIKey is KRUYPXOVYUEFOO-XMUKKISLSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-11-4-3-9(6-10(11)16(21)22)18-14(19)12-7-1-2-8(5-7)13(12)15(18)20/h3-4,6-8,12-13H,1-2,5H2,(H,21,22)/t7-,8-,12-,13-/m0/s1.
What are the key properties of 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid?
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 98353746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).