(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18ClNO2 — CID 98204395

IUPAC(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C19H18ClNO2/c1-9(2)15-12-6-7-13(15)17-16(12)18(22)21(19(17)23)14-8-11(20)5-4-10(14)3/h4-8,12-13,16-17H,1-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyLGKLVUFOKKZNPJ-BQGCOEIASA-N
MW327.81 g/mol
LogP3.91
Rot. Bonds1

About (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98204395) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98204395
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12
InChIInChI=1S/C19H18ClNO2/c1-9(2)15-12-6-7-13(15)17-16(12)18(22)21(19(17)23)14-8-11(20)5-4-10(14)3/h4-8,12-13,16-17H,1-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyLGKLVUFOKKZNPJ-BQGCOEIASA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541476
(1S,2S,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306127
(1S,2R,6S,7S)-4-(2-methyl-5-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575637
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
(1S,2R,6R,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18555587
(1S,2R,6S,7S)-4-(4-chloro-2-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7471496
(1R,2R,6R,7S)-4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26975220
4-(3-chlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4112984
(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100876852
(1R,2S,6S,7S)-4-(3,4-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541696
(1R,2R,6S,7S)-4-(3-bromo-4-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1009872
(1R,2S,6S,7S)-10-propan-2-ylidene-4-(2,4,6-trimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541496

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98204395) is (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LGKLVUFOKKZNPJ-BQGCOEIASA-N. The full InChI is InChI=1S/C19H18ClNO2/c1-9(2)15-12-6-7-13(15)17-16(12)18(22)21(19(17)23)14-8-11(20)5-4-10(14)3/h4-8,12-13,16-17H,1-3H3/t12-,13-,16-,17-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 327.81 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(5-chloro-2-methylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98204395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).