1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine

C18H12Cl2N4O4 — CID 155519232

IUPAC1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N4O4/c19-11-1-5-13(6-2-11)21-15-9-16(22-14-7-3-12(20)4-8-14)18(24(27)28)10-17(15)23(25)26/h1-10,21-22H
InChIKeyGGCQKPARLSNYBB-UHFFFAOYSA-N
MW419.22 g/mol
LogP6.30
Rot. Bonds6

About 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine

1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine (PubChem CID 155519232) has the molecular formula C18H12Cl2N4O4 and a molecular weight of 419.22 g/mol. Its IUPAC name is 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine
PubChem CID155519232
Molecular FormulaC18H12Cl2N4O4
Molecular Weight419.22 g/mol
Exact Mass418.02
IUPAC Name1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N4O4/c19-11-1-5-13(6-2-11)21-15-9-16(22-14-7-3-12(20)4-8-14)18(24(27)28)10-17(15)23(25)26/h1-10,21-22H
InChIKeyGGCQKPARLSNYBB-UHFFFAOYSA-N
XLogP6.30
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.22
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine (CID 155519232) is 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1.
What is the InChIKey of 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine?
The InChIKey is GGCQKPARLSNYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O4/c19-11-1-5-13(6-2-11)21-15-9-16(22-14-7-3-12(20)4-8-14)18(24(27)28)10-17(15)23(25)26/h1-10,21-22H.
What are the key properties of 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine?
1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine has a molecular weight of 419.22 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-chlorophenyl)-4,6-dinitrobenzene-1,3-diamine is sourced from PubChem (CID 155519232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).