5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine

C15H10N8O4 — CID 71653846

IUPAC5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
SMILES[H]/N=c1/c2c(N)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2nc2ccccn12
InChIInChI=1S/C15H10N8O4/c16-13-12-14(17)21(19-15(12)18-11-3-1-2-6-20(11)13)9-5-4-8(22(24)25)7-10(9)23(26)27/h1-7,16H,17H2/b16-13-
InChIKeyPHUKDRNCPWCLAY-SSZFMOIBSA-N
MW366.30 g/mol
LogP1.55
Rot. Bonds3

About 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine

5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine (PubChem CID 71653846) has the molecular formula C15H10N8O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine.

Molecular Properties

Compound Name5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
PubChem CID71653846
Molecular FormulaC15H10N8O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
SMILES[H]/N=c1/c2c(N)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2nc2ccccn12
InChIInChI=1S/C15H10N8O4/c16-13-12-14(17)21(19-15(12)18-11-3-1-2-6-20(11)13)9-5-4-8(22(24)25)7-10(9)23(26)27/h1-7,16H,17H2/b16-13-
InChIKeyPHUKDRNCPWCLAY-SSZFMOIBSA-N
XLogP1.55
TPSA171.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The IUPAC name of 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine (CID 71653846) is 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine.
What is the SMILES notation for 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The canonical SMILES for 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine is [H]/N=c1/c2c(N)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2nc2ccccn12.
What is the InChIKey of 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The InChIKey is PHUKDRNCPWCLAY-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H10N8O4/c16-13-12-14(17)21(19-15(12)18-11-3-1-2-6-20(11)13)9-5-4-8(22(24)25)7-10(9)23(26)27/h1-7,16H,17H2/b16-13-.
What are the key properties of 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine has a molecular weight of 366.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenyl)-2-imino-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine is sourced from PubChem (CID 71653846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).