11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C13H10N8O2 — CID 46205484

IUPAC11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIInChI=1S/C13H10N8O2/c1-19-6-9-11(17-19)16-13(14)20-12(9)15-10(18-20)7-2-4-8(5-3-7)21(22)23/h2-6H,1H3,(H2,14,16,17)
InChIKeySAAANUYWBMKBFR-UHFFFAOYSA-N
MW310.28 g/mol
LogP1.17
Rot. Bonds2

About 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 46205484) has the molecular formula C13H10N8O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID46205484
Molecular FormulaC13H10N8O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIInChI=1S/C13H10N8O2/c1-19-6-9-11(17-19)16-13(14)20-12(9)15-10(18-20)7-2-4-8(5-3-7)21(22)23/h2-6H,1H3,(H2,14,16,17)
InChIKeySAAANUYWBMKBFR-UHFFFAOYSA-N
XLogP1.17
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 46205484) is 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Cn1cc2c(nc(N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1.
What is the InChIKey of 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is SAAANUYWBMKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8O2/c1-19-6-9-11(17-19)16-13(14)20-12(9)15-10(18-20)7-2-4-8(5-3-7)21(22)23/h2-6H,1H3,(H2,14,16,17).
What are the key properties of 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 310.28 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-(4-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 46205484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).