methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

C19H15N5O4 — CID 19916129

IUPACmethyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c3c(C)cc(C)nc3nn12
InChIInChI=1S/C19H15N5O4/c1-10-7-11(2)20-17-16(10)18-21-14(9-15(19(25)28-3)23(18)22-17)12-5-4-6-13(8-12)24(26)27/h4-9H,1-3H3
InChIKeyCPTJQZVEWLAPMJ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.26
Rot. Bonds3

About methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916129) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916129
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC Namemethyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c3c(C)cc(C)nc3nn12
InChIInChI=1S/C19H15N5O4/c1-10-7-11(2)20-17-16(10)18-21-14(9-15(19(25)28-3)23(18)22-17)12-5-4-6-13(8-12)24(26)27/h4-9H,1-3H3
InChIKeyCPTJQZVEWLAPMJ-UHFFFAOYSA-N
XLogP3.26
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
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'}

Analyze methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate with MolForge

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Related Compounds

4-(3-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916266
methyl 3-chloro-5-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091398
methyl 5-(3-nitrophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 29091282
4-(4-methoxyphenyl)-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 19916315
methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29096465
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
[4-methyl-6-(3-nitrophenyl)pyrimidin-2-yl]hydrazine
CID 82192470
methyl 4-(1-ethylpyrazol-3-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916221
methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774245
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(1,4,6-trimethylpyrazolo[5,4-b]pyridin-3-yl)oxyacetamide
CID 52522831

Frequently Asked Questions

What is the IUPAC name of methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The IUPAC name of methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916129) is methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.
What is the SMILES notation for methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The canonical SMILES for methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c3c(C)cc(C)nc3nn12.
What is the InChIKey of methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is CPTJQZVEWLAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4/c1-10-7-11(2)20-17-16(10)18-21-14(9-15(19(25)28-3)23(18)22-17)12-5-4-6-13(8-12)24(26)27/h4-9H,1-3H3.
What are the key properties of methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is sourced from PubChem (CID 19916129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).