(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

C17H14N4O6 — CID 124767544

IUPAC(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H14N4O6/c22-15-13-9-2-3-10(17(9)5-6-17)14(13)16(23)19(18-15)11-4-1-8(20(24)25)7-12(11)21(26)27/h1-4,7,9-10,13-14H,5-6H2,(H,18,22)/t9-,10-,13-,14+/m1/s1
InChIKeyVXATYHIRCKFCEU-MHWZDGSBSA-N
MW370.32 g/mol
LogP1.71
Rot. Bonds3

About (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione

(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (PubChem CID 124767544) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
PubChem CID124767544
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
SMILESO=C1NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H14N4O6/c22-15-13-9-2-3-10(17(9)5-6-17)14(13)16(23)19(18-15)11-4-1-8(20(24)25)7-12(11)21(26)27/h1-4,7,9-10,13-14H,5-6H2,(H,18,22)/t9-,10-,13-,14+/m1/s1
InChIKeyVXATYHIRCKFCEU-MHWZDGSBSA-N
XLogP1.71
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(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,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198491
(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
(1S,2R,6S,7R)-4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7128200
(1R,2S,6S,7R)-4-(2-methyl-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98247564
4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2844229
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
4-phenylspiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione
CID 3841543
(1S,2S,6S,7S)-4-(2-methoxy-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98070346
(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
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The IUPAC name of (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione (CID 124767544) is (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The canonical SMILES for (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is O=C1NN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
The InChIKey is VXATYHIRCKFCEU-MHWZDGSBSA-N. The full InChI is InChI=1S/C17H14N4O6/c22-15-13-9-2-3-10(17(9)5-6-17)14(13)16(23)19(18-15)11-4-1-8(20(24)25)7-12(11)21(26)27/h1-4,7,9-10,13-14H,5-6H2,(H,18,22)/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione?
(1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione has a molecular weight of 370.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R)-4-(2,4-dinitrophenyl)spiro[4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-11,1'-cyclopropane]-3,6-dione is sourced from PubChem (CID 124767544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).