(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H12Cl2N2O2 — CID 68543144

IUPAC(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNc1cc(Cl)c(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12Cl2N2O2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,12-13H,3,18H2/t6-,7+,12-,13+
InChIKeyOYVYTCZOCOZGLM-NLPLKAIOSA-N
MW323.18 g/mol
LogP2.89
Rot. Bonds1

About (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 68543144) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID68543144
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESNc1cc(Cl)c(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C15H12Cl2N2O2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,12-13H,3,18H2/t6-,7+,12-,13+
InChIKeyOYVYTCZOCOZGLM-NLPLKAIOSA-N
XLogP2.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1R,2R,6S,7R)-4-[3-chloro-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98407941
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98477082
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
4-chloro-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 3121346
(1S,2S,6S,7R)-4-(4-chloro-2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541716
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 68543144) is (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Nc1cc(Cl)c(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OYVYTCZOCOZGLM-NLPLKAIOSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c16-8-4-10(18)11(5-9(8)17)19-14(20)12-6-1-2-7(3-6)13(12)15(19)21/h1-2,4-7,12-13H,3,18H2/t6-,7+,12-,13+.
What are the key properties of (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 323.18 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 68543144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).