(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H19ClN2O4 — CID 124780130

IUPAC(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1C=C[C@H]2C1=C1CCCCC1
InChIInChI=1S/C21H19ClN2O4/c22-15-10-12(6-9-16(15)24(27)28)23-20(25)18-13-7-8-14(19(18)21(23)26)17(13)11-4-2-1-3-5-11/h6-10,13-14,18-19H,1-5H2/t13-,14-,18+,19+/m0/s1
InChIKeyYRDPOYBSICWRKN-YXUGBTPSSA-N
MW398.85 g/mol
LogP4.43
Rot. Bonds2

About (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124780130) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124780130
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1C=C[C@H]2C1=C1CCCCC1
InChIInChI=1S/C21H19ClN2O4/c22-15-10-12(6-9-16(15)24(27)28)23-20(25)18-13-7-8-14(19(18)21(23)26)17(13)11-4-2-1-3-5-11/h6-10,13-14,18-19H,1-5H2/t13-,14-,18+,19+/m0/s1
InChIKeyYRDPOYBSICWRKN-YXUGBTPSSA-N
XLogP4.43
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
(1R,2R,6S,7R)-4-(4-chlorophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 19915826
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98051740
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98154463
(1R,2S,6S,7R)-10-cyclohexylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306322
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98052755
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
(2S,6R,7R)-4-(4-chloro-3-nitrophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585497

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124780130) is (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1C=C[C@H]2C1=C1CCCCC1.
What is the InChIKey of (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YRDPOYBSICWRKN-YXUGBTPSSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-15-10-12(6-9-16(15)24(27)28)23-20(25)18-13-7-8-14(19(18)21(23)26)17(13)11-4-2-1-3-5-11/h6-10,13-14,18-19H,1-5H2/t13-,14-,18+,19+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 398.85 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(3-chloro-4-nitrophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124780130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).