4-N-(2,4-dinitrophenyl)benzene-1,4-diamine

C12H10N4O4 — CID 4267574

IUPAC4-N-(2,4-dinitrophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2
InChIKeyJMDHCJDATBJFJS-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.83
Rot. Bonds4

About 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine

4-N-(2,4-dinitrophenyl)benzene-1,4-diamine (PubChem CID 4267574) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,4-dinitrophenyl)benzene-1,4-diamine
PubChem CID4267574
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-N-(2,4-dinitrophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2
InChIKeyJMDHCJDATBJFJS-UHFFFAOYSA-N
XLogP2.83
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine (CID 4267574) is 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine is Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine?
The InChIKey is JMDHCJDATBJFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H,13H2.
What are the key properties of 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine?
4-N-(2,4-dinitrophenyl)benzene-1,4-diamine has a molecular weight of 274.24 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dinitrophenyl)benzene-1,4-diamine is sourced from PubChem (CID 4267574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).