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

C16H12Br2ClNO4 — CID 100807249

IUPAC2-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
SMILESO=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H12Br2ClNO4/c17-12-7-4-8(13(12)18)11-10(7)14(21)20(15(11)22)5-1-2-9(19)6(3-5)16(23)24/h1-3,7-8,10-13H,4H2,(H,23,24)/t7-,8+,10-,11-,12+,13+/m0/s1
InChIKeyAIFPQPZOOAEVOZ-DQYLABDYSA-N
MW477.54 g/mol
LogP3.32
Rot. Bonds2

About 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

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 (PubChem CID 100807249) has the molecular formula C16H12Br2ClNO4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID100807249
Molecular FormulaC16H12Br2ClNO4
Molecular Weight477.54 g/mol
Exact Mass474.88
IUPAC Name2-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
SMILESO=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc1Cl
InChIInChI=1S/C16H12Br2ClNO4/c17-12-7-4-8(13(12)18)11-10(7)14(21)20(15(11)22)5-1-2-9(19)6(3-5)16(23)24/h1-3,7-8,10-13H,4H2,(H,23,24)/t7-,8+,10-,11-,12+,13+/m0/s1
InChIKeyAIFPQPZOOAEVOZ-DQYLABDYSA-N
XLogP3.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-(4-bromo-3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124717766
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
(1S,2R,6R,7S,8S,9R)-8,9-dibromo-4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119772
N-[2-chloro-4-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]benzamide
CID 124765876
5-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 99733065
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 129377529
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 92694866
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98455634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is AIFPQPZOOAEVOZ-DQYLABDYSA-N. The full InChI is InChI=1S/C16H12Br2ClNO4/c17-12-7-4-8(13(12)18)11-10(7)14(21)20(15(11)22)5-1-2-9(19)6(3-5)16(23)24/h1-3,7-8,10-13H,4H2,(H,23,24)/t7-,8+,10-,11-,12+,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.54 g/mol, XLogP of 3.32, 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,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 100807249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).