6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

C15H14N6O2 — CID 137178190

IUPAC6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1[nH]nc2c1C(c1cccc([N+](=O)[O-])c1)c1c(n[nH]c1C)N2
InChIInChI=1S/C15H14N6O2/c1-7-11-13(9-4-3-5-10(6-9)21(22)23)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13H,1-2H3,(H3,16,17,18,19,20)
InChIKeyGWFPMRINXZGWQC-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.90
Rot. Bonds2

About 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (PubChem CID 137178190) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.

Molecular Properties

Compound Name6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
PubChem CID137178190
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1[nH]nc2c1C(c1cccc([N+](=O)[O-])c1)c1c(n[nH]c1C)N2
InChIInChI=1S/C15H14N6O2/c1-7-11-13(9-4-3-5-10(6-9)21(22)23)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13H,1-2H3,(H3,16,17,18,19,20)
InChIKeyGWFPMRINXZGWQC-UHFFFAOYSA-N
XLogP2.90
TPSA112.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-(aminomethyl)-3-methyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-6-amine
CID 170875522
6,10-dimethyl-8-(4-methylphenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 137193910
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
8-(3-hydroxyphenyl)-6,11,13-trimethyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135634048
2,6-dimethyl-3-nitro-4-(3-nitrophenyl)-5-pyridin-2-yl-1,4-dihydropyridine
CID 14998972
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
(4S)-2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 141094935
3-methyl-4-(3-nitrophenyl)-1-phenyl-4,9-dihydropyrazolo[5,4-b][1,8]naphthyridine
CID 137250297
4-methoxy-7-methyl-5-(3-nitrophenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 21298151
methyl 5-amino-7-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 71815092
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
2-amino-4-(3-nitrophenyl)-4,5-dihydro-1H-pyrimidin-6-one
CID 46245825

Frequently Asked Questions

What is the IUPAC name of 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The IUPAC name of 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (CID 137178190) is 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.
What is the SMILES notation for 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The canonical SMILES for 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is Cc1[nH]nc2c1C(c1cccc([N+](=O)[O-])c1)c1c(n[nH]c1C)N2.
What is the InChIKey of 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The InChIKey is GWFPMRINXZGWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-7-11-13(9-4-3-5-10(6-9)21(22)23)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13H,1-2H3,(H3,16,17,18,19,20).
What are the key properties of 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene has a molecular weight of 310.32 g/mol, XLogP of 2.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dimethyl-8-(3-nitrophenyl)-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 137178190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).