4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine

C18H12N6O8 — CID 155545984

IUPAC4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-5-1-3-11(7-13)19-15-9-16(18(24(31)32)10-17(15)23(29)30)20-12-4-2-6-14(8-12)22(27)28/h1-10,19-20H
InChIKeyCLHFUXOHGDBZKL-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.81
Rot. Bonds8

About 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine

4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine (PubChem CID 155545984) has the molecular formula C18H12N6O8 and a molecular weight of 440.33 g/mol. Its IUPAC name is 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine
PubChem CID155545984
Molecular FormulaC18H12N6O8
Molecular Weight440.33 g/mol
Exact Mass440.07
IUPAC Name4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H12N6O8/c25-21(26)13-5-1-3-11(7-13)19-15-9-16(18(24(31)32)10-17(15)23(29)30)20-12-4-2-6-14(8-12)22(27)28/h1-10,19-20H
InChIKeyCLHFUXOHGDBZKL-UHFFFAOYSA-N
XLogP4.81
TPSA196.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.81
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 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine?
The IUPAC name of 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine (CID 155545984) is 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine.
What is the SMILES notation for 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine?
The canonical SMILES for 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine is O=[N+]([O-])c1cccc(Nc2cc(Nc3cccc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine?
The InChIKey is CLHFUXOHGDBZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O8/c25-21(26)13-5-1-3-11(7-13)19-15-9-16(18(24(31)32)10-17(15)23(29)30)20-12-4-2-6-14(8-12)22(27)28/h1-10,19-20H.
What are the key properties of 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine?
4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine has a molecular weight of 440.33 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-1-N,3-N-bis(3-nitrophenyl)benzene-1,3-diamine is sourced from PubChem (CID 155545984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).