8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C19H14N8O4 — CID 135894725

IUPAC8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1cccc(C2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)c1
InChIInChI=1S/C19H14N8O4/c1-31-13-7-3-5-11(9-13)17-14-15(10-4-2-6-12(8-10)27(29)30)21-22-18(28)16(14)20-19-23-24-25-26(17)19/h2-9,17H,1H3,(H,22,28)(H,20,23,25)
InChIKeyOZBXUNSBMHHVIC-UHFFFAOYSA-N
MW418.37 g/mol
LogP2.03
Rot. Bonds4

About 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 135894725) has the molecular formula C19H14N8O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID135894725
Molecular FormulaC19H14N8O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCOc1cccc(C2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)c1
InChIInChI=1S/C19H14N8O4/c1-31-13-7-3-5-11(9-13)17-14-15(10-4-2-6-12(8-10)27(29)30)21-22-18(28)16(14)20-19-23-24-25-26(17)19/h2-9,17H,1H3,(H,22,28)(H,20,23,25)
InChIKeyOZBXUNSBMHHVIC-UHFFFAOYSA-N
XLogP2.03
TPSA153.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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Related Compounds

(8R)-8-(3-methoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831169
(8S)-10-(3-methoxyphenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831252
(8R)-8-(4-ethoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076148
8-(4-ethylphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135894712
(8R)-8-(4-hydroxy-3-methoxyphenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831277
(8R)-8-(4-ethylphenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831265
(8R)-8-(3-hydroxyphenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831235
(8R)-8-(2-chlorophenyl)-10-(3-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135920811
8-(2,4-dimethoxyphenyl)-10-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715319
(8R)-10-(4-methoxyphenyl)-8-(2-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076082
(8R)-8-(2,4-dimethoxyphenyl)-10-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831186
(8R)-8-(4-chlorophenyl)-10-(4-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831207

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 135894725) is 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is COc1cccc(C2c3c(-c4cccc([N+](=O)[O-])c4)n[nH]c(=O)c3Nc3nnnn32)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is OZBXUNSBMHHVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O4/c1-31-13-7-3-5-11(9-13)17-14-15(10-4-2-6-12(8-10)27(29)30)21-22-18(28)16(14)20-19-23-24-25-26(17)19/h2-9,17H,1H3,(H,22,28)(H,20,23,25).
What are the key properties of 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 418.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 135894725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).