dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate

C20H18N4O6 — CID 100930760

IUPACdimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1N=NN(c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C20H18N4O6/c1-29-19(25)15-13-11-7-8-12(11)14(16(15)20(26)30-2)18-17(13)21-22-23(18)9-3-5-10(6-4-9)24(27)28/h3-8,11-14,17-18H,1-2H3
InChIKeyXBZLCPPOSQPCHV-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.22
Rot. Bonds4

About dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate

dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate (PubChem CID 100930760) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate
PubChem CID100930760
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Namedimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1N=NN(c3ccc([N+](=O)[O-])cc3)C12
InChIInChI=1S/C20H18N4O6/c1-29-19(25)15-13-11-7-8-12(11)14(16(15)20(26)30-2)18-17(13)21-22-23(18)9-3-5-10(6-4-9)24(27)28/h3-8,11-14,17-18H,1-2H3
InChIKeyXBZLCPPOSQPCHV-UHFFFAOYSA-N
XLogP2.22
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-en-10-ol
CID 5134021
methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 14472722
methyl 2-amino-4-methyl-6-(4-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 46931897
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11381504
methyl (4S,5R)-1-(4-nitrophenyl)-4,5-diphenyl-4,5-dihydroazepine-2-carboxylate
CID 101159427
methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 22303138
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate?
The IUPAC name of dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate (CID 100930760) is dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate?
The canonical SMILES for dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2C3C=CC3C1C1N=NN(c3ccc([N+](=O)[O-])cc3)C12.
What is the InChIKey of dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate?
The InChIKey is XBZLCPPOSQPCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-29-19(25)15-13-11-7-8-12(11)14(16(15)20(26)30-2)18-17(13)21-22-23(18)9-3-5-10(6-4-9)24(27)28/h3-8,11-14,17-18H,1-2H3.
What are the key properties of dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate?
dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate has a molecular weight of 410.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate is sourced from PubChem (CID 100930760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).