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

C30H23ClN2O4 — CID 126096203

IUPAC(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H23ClN2O4/c1-16-3-7-18(8-4-16)25(19-9-5-17(2)6-10-19)26-21-12-13-22(26)28-27(21)29(34)32(30(28)35)24-15-20(33(36)37)11-14-23(24)31/h3-15,21-22,27-28H,1-2H3/t21-,22-,27-,28-/m1/s1
InChIKeyKMRMJXVFFYSBDU-TUJIQRHUSA-N
MW510.98 g/mol
LogP6.29
Rot. Bonds4

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

(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126096203) has the molecular formula C30H23ClN2O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126096203
Molecular FormulaC30H23ClN2O4
Molecular Weight510.98 g/mol
Exact Mass510.13
IUPAC Name(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C(=O)[C@@H]23)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H23ClN2O4/c1-16-3-7-18(8-4-16)25(19-9-5-17(2)6-10-19)26-21-12-13-22(26)28-27(21)29(34)32(30(28)35)24-15-20(33(36)37)11-14-23(24)31/h3-15,21-22,27-28H,1-2H3/t21-,22-,27-,28-/m1/s1
InChIKeyKMRMJXVFFYSBDU-TUJIQRHUSA-N
XLogP6.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 56.29
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

(1S,2S,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124722234
(1S,2R,6R,7S)-4-(2-chloro-5-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126375264
(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126096253
(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
2-[(1S,2S,6S,7S)-10-[bis(4-methylphenyl)methylidene]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzonitrile
CID 100910918
(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
(1S,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
(1S,2R,6R,7S)-10-[bis(4-methoxyphenyl)methylidene]-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124558588
(3aR,4R,7S,7aR)-2-(2-chloro-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98593152

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126096203) is (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=C2[C@H]3C=C[C@H]2[C@H]2C(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C(=O)[C@@H]23)c2ccc(C)cc2)cc1.
What is the InChIKey of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KMRMJXVFFYSBDU-TUJIQRHUSA-N. The full InChI is InChI=1S/C30H23ClN2O4/c1-16-3-7-18(8-4-16)25(19-9-5-17(2)6-10-19)26-21-12-13-22(26)28-27(21)29(34)32(30(28)35)24-15-20(33(36)37)11-14-23(24)31/h3-15,21-22,27-28H,1-2H3/t21-,22-,27-,28-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 510.98 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-10-[bis(4-methylphenyl)methylidene]-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126096203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).