4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C16H15N5O2 — CID 3775791

IUPAC4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(c1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C16H15N5O2/c1-11-8-16-17-9-12-10-19(7-6-15(12)20(16)18-11)13-2-4-14(5-3-13)21(22)23/h2-5,8-9H,6-7,10H2,1H3
InChIKeyBZRKRVPIZMSGJQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.51
Rot. Bonds2

About 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 3775791) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID3775791
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(c1ccc([N+](=O)[O-])cc1)C3
InChIInChI=1S/C16H15N5O2/c1-11-8-16-17-9-12-10-19(7-6-15(12)20(16)18-11)13-2-4-14(5-3-13)21(22)23/h2-5,8-9H,6-7,10H2,1H3
InChIKeyBZRKRVPIZMSGJQ-UHFFFAOYSA-N
XLogP2.51
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

11-(3,4-dimethoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628458
4-methyl-11-(4-propan-2-yloxyphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628496
11-[(4-chlorophenyl)methylsulfonyl]-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628474
11-(3-methoxyphenyl)sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 90628428
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 59226017
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2905908
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
1-(6-methylpyridazin-3-yl)-4-(4-nitrophenyl)-1,4-diazepane
CID 133454249

Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 3775791) is 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)CCN(c1ccc([N+](=O)[O-])cc1)C3.
What is the InChIKey of 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is BZRKRVPIZMSGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-11-8-16-17-9-12-10-19(7-6-15(12)20(16)18-11)13-2-4-14(5-3-13)21(22)23/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 309.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-(4-nitrophenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 3775791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).