(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C18H18N2O4 — CID 99735213

IUPAC(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N2O4/c1-9-7-13(14(20(23)24)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,15-16H,5-6H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyXMDJOOASZSWWQK-MPTQWLOMSA-N
MW326.35 g/mol
LogP2.91
Rot. Bonds2

About (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99735213) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99735213
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N2O4/c1-9-7-13(14(20(23)24)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,15-16H,5-6H2,1-2H3/t11-,12-,15+,16+/m1/s1
InChIKeyXMDJOOASZSWWQK-MPTQWLOMSA-N
XLogP2.91
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.91
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,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11871265
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
(1R,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98201456
4-(4,5-dimethyl-2-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2912361
(1R,2S,6R,7S)-4-(2,5-dimethoxy-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539569
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
(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,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99735213) is (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3CC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is XMDJOOASZSWWQK-MPTQWLOMSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-9-7-13(14(20(23)24)8-10(9)2)19-17(21)15-11-3-4-12(6-5-11)16(15)18(19)22/h3-4,7-8,11-12,15-16H,5-6H2,1-2H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 326.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99735213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).