5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine

C19H16N4O4 — CID 88832111

IUPAC5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4/c1-13-12-16(17(20)19(23(26)27)18(13)22(24)25)21(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,20H2,1H3
InChIKeyJJCANQNIMGYJMB-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.86
Rot. Bonds5

About 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine

5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine (PubChem CID 88832111) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine.

Molecular Properties

Compound Name5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine
PubChem CID88832111
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine
SMILESCc1cc(N(c2ccccc2)c2ccccc2)c(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4/c1-13-12-16(17(20)19(23(26)27)18(13)22(24)25)21(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,20H2,1H3
InChIKeyJJCANQNIMGYJMB-UHFFFAOYSA-N
XLogP4.86
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine?
The IUPAC name of 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine (CID 88832111) is 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine.
What is the SMILES notation for 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine?
The canonical SMILES for 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)c(N)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine?
The InChIKey is JJCANQNIMGYJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-13-12-16(17(20)19(23(26)27)18(13)22(24)25)21(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12H,20H2,1H3.
What are the key properties of 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine?
5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine has a molecular weight of 364.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dinitro-1-N,1-N-diphenylbenzene-1,2-diamine is sourced from PubChem (CID 88832111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).