4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C18H16N2O5 — CID 2871024

IUPAC4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c1-25-9-2-5-12(13(8-9)20(23)24)19-16(21)14-10-3-4-11(15(14)17(19)22)18(10)6-7-18/h2-5,8,10-11,14-15H,6-7H2,1H3
InChIKeyAGGPMPNSBTYTCT-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds3

About 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 2871024) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID2871024
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c1-25-9-2-5-12(13(8-9)20(23)24)19-16(21)14-10-3-4-11(15(14)17(19)22)18(10)6-7-18/h2-5,8,10-11,14-15H,6-7H2,1H3
InChIKeyAGGPMPNSBTYTCT-UHFFFAOYSA-N
XLogP2.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-Methoxy-2-nitrophenyl)-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5,10-trione
CID 2859234
N-(4-methoxy-2-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275577
(3aR,4R,7S,7aS)-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydro-1H-spiro[4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 655934
2-(4-methoxy-2-nitrophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2861209
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2871036
2-(4-Ethoxy-2-nitrophenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2888782
2-(4-ethoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120452
2-(4-methoxy-2-nitrophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2871669
2-(4-methoxy-2-nitrophenyl)-4,7-dimethyl-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
CID 2871405
2-(2-methoxy-4-nitrophenyl)-8-(propan-2-ylidene)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2871393
4-(4-Methoxy-2-nitrophenyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871800
2-(4-methoxyphenyl)-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 4184606

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 2871024) is 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is COc1ccc(N2C(=O)C3C(C2=O)C2C=CC3C23CC3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is AGGPMPNSBTYTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-25-9-2-5-12(13(8-9)20(23)24)19-16(21)14-10-3-4-11(15(14)17(19)22)18(10)6-7-18/h2-5,8,10-11,14-15H,6-7H2,1H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 340.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 2871024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).