1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine

C18H11N7O10 — CID 155516074

IUPAC1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H11N7O10/c26-21(27)10-1-4-13(19-14-5-2-11(22(28)29)8-17(14)24(32)33)16(7-10)20-15-6-3-12(23(30)31)9-18(15)25(34)35/h1-9,19-20H
InChIKeyXFFVMBYEMXWPBG-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.71
Rot. Bonds9

About 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine

1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 155516074) has the molecular formula C18H11N7O10 and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine
PubChem CID155516074
Molecular FormulaC18H11N7O10
Molecular Weight485.33 g/mol
Exact Mass485.06
IUPAC Name1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine
SMILESO=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H11N7O10/c26-21(27)10-1-4-13(19-14-5-2-11(22(28)29)8-17(14)24(32)33)16(7-10)20-15-6-3-12(23(30)31)9-18(15)25(34)35/h1-9,19-20H
InChIKeyXFFVMBYEMXWPBG-UHFFFAOYSA-N
XLogP4.71
TPSA239.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine (CID 155516074) is 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine is O=[N+]([O-])c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is XFFVMBYEMXWPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N7O10/c26-21(27)10-1-4-13(19-14-5-2-11(22(28)29)8-17(14)24(32)33)16(7-10)20-15-6-3-12(23(30)31)9-18(15)25(34)35/h1-9,19-20H.
What are the key properties of 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine?
1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 485.33 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,4-dinitrophenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 155516074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).