(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

C23H17ClN2O4 — CID 126375264

IUPAC(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
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C23H17ClN2O4/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)25(23(21)28)18-11-14(26(29)30)7-10-17(18)24/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyBJMXFLZNXXJAGD-IMAQQZIHSA-N
MW420.85 g/mol
LogP4.64
Rot. Bonds3

About (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

(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 (PubChem CID 126375264) has the molecular formula C23H17ClN2O4 and a molecular weight of 420.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126375264
Molecular FormulaC23H17ClN2O4
Molecular Weight420.85 g/mol
Exact Mass420.09
IUPAC Name(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
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C23H17ClN2O4/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)25(23(21)28)18-11-14(26(29)30)7-10-17(18)24/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyBJMXFLZNXXJAGD-IMAQQZIHSA-N
XLogP4.64
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.64
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,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
(1S,2S,6R,7S)-4-(2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126377255
(1S,2S,6R,7S)-4-(4,5-dimethyl-2-nitrophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98161392
(1S,2S,6R,7S)-4-(2,4-dichlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126372193
(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
(1S,2S,6R,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378402
(1S,2S,6S,7S)-4-(4-chlorophenyl)-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378399
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374133
7-benzoyl-4-(2-chloro-5-nitrophenyl)-4,8,9-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione
CID 3440029
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BJMXFLZNXXJAGD-IMAQQZIHSA-N. The full InChI is InChI=1S/C23H17ClN2O4/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(27)25(23(21)28)18-11-14(26(29)30)7-10-17(18)24/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.85 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126375264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).