7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C16H15N5O4 — CID 155655997

IUPAC7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1
InChIInChI=1S/C16H15N5O4/c1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22/h2-5,9,17H,6-8H2,1H3
InChIKeyAUUIFLCXQSOVAR-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.05
Rot. Bonds3

About 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155655997) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155655997
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCOc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1
InChIInChI=1S/C16H15N5O4/c1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22/h2-5,9,17H,6-8H2,1H3
InChIKeyAUUIFLCXQSOVAR-UHFFFAOYSA-N
XLogP1.05
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

12-[(3,4-dimethoxyphenyl)methyl]-7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 155655958
5-amino-12-(3,4-dichlorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3,4-dichlorobenzoic acid;12-(3,4-dichlorobenzoyl)-5-(4-methyl-2-oxopentyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;12-(3,4-dichlorobenzoyl)-5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-methylbutanoyl chloride;5-nitro-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163913611
1-(4-methoxyphenyl)piperazin-2-one
CID 15400020
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 83886668
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
2-amino-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 155113117
3-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4597685
5-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 122190736
4-(4-methoxyphenyl)-N'-(3-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100575531
6-methoxy-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 59585598
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155655997) is 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is COc1ccc(-n2c(=O)c3c(n4ncc([N+](=O)[O-])c24)CNCC3)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is AUUIFLCXQSOVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-25-11-4-2-10(3-5-11)19-15-14(21(23)24)9-18-20(15)13-8-17-7-6-12(13)16(19)22/h2-5,9,17H,6-8H2,1H3.
What are the key properties of 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 341.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-5-nitro-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155655997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).