2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate

C18H13ClNO4- — CID 7031651

IUPAC2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
SMILESO=C([O-])c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C23CC3)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c19-12-4-1-8(7-9(12)17(23)24)20-15(21)13-10-2-3-11(14(13)16(20)22)18(10)5-6-18/h1-4,7,10-11,13-14H,5-6H2,(H,23,24)/p-1/t10-,11+,13-,14-/m1/s1
InChIKeySDZKOIHKYYQFIP-ZMJPVWNMSA-M
MW342.76 g/mol
LogP1.41
Rot. Bonds2

About 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate

2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate (PubChem CID 7031651) has the molecular formula C18H13ClNO4- and a molecular weight of 342.76 g/mol. Its IUPAC name is 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
PubChem CID7031651
Molecular FormulaC18H13ClNO4-
Molecular Weight342.76 g/mol
Exact Mass342.05
IUPAC Name2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
SMILESO=C([O-])c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C23CC3)ccc1Cl
InChIInChI=1S/C18H14ClNO4/c19-12-4-1-8(7-9(12)17(23)24)20-15(21)13-10-2-3-11(14(13)16(20)22)18(10)5-6-18/h1-4,7,10-11,13-14H,5-6H2,(H,23,24)/p-1/t10-,11+,13-,14-/m1/s1
InChIKeySDZKOIHKYYQFIP-ZMJPVWNMSA-M
XLogP1.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124753430
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
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6542380
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
(1S,2S,6S,7S)-4-(4-bromophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98139288
(1R,2S,6S,7S)-4-(4-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6552149
(1S,2R,6S,7S)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98081422
(1R,2R,6S,7R)-4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201447
4-(3-iodophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2913325
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
5-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoate
CID 7405644

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The IUPAC name of 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate (CID 7031651) is 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate.
What is the SMILES notation for 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The canonical SMILES for 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate is O=C([O-])c1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C23CC3)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
The InChIKey is SDZKOIHKYYQFIP-ZMJPVWNMSA-M. The full InChI is InChI=1S/C18H14ClNO4/c19-12-4-1-8(7-9(12)17(23)24)20-15(21)13-10-2-3-11(14(13)16(20)22)18(10)5-6-18/h1-4,7,10-11,13-14H,5-6H2,(H,23,24)/p-1/t10-,11+,13-,14-/m1/s1.
What are the key properties of 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate?
2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate has a molecular weight of 342.76 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1R,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate is sourced from PubChem (CID 7031651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).