4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride

C12H11ClN4O4 — CID 172733721

IUPAC4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride
SMILESCl.Nc1ccc(-c2cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H10N4O4.ClH/c13-9-3-1-7(2-4-9)8-5-10(15(17)18)12(14)11(6-8)16(19)20;/h1-6H,13-14H2;1H
InChIKeyIDIAGQOXCGUCAK-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.76
Rot. Bonds3

About 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride

4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride (PubChem CID 172733721) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride
PubChem CID172733721
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride
SMILESCl.Nc1ccc(-c2cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H10N4O4.ClH/c13-9-3-1-7(2-4-9)8-5-10(15(17)18)12(14)11(6-8)16(19)20;/h1-6H,13-14H2;1H
InChIKeyIDIAGQOXCGUCAK-UHFFFAOYSA-N
XLogP2.76
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.76
H-Bond Donors ≤ 52
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 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride?
The IUPAC name of 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride (CID 172733721) is 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride.
What is the SMILES notation for 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride?
The canonical SMILES for 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride is Cl.Nc1ccc(-c2cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride?
The InChIKey is IDIAGQOXCGUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4.ClH/c13-9-3-1-7(2-4-9)8-5-10(15(17)18)12(14)11(6-8)16(19)20;/h1-6H,13-14H2;1H.
What are the key properties of 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride?
4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride has a molecular weight of 310.70 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride is sourced from PubChem (CID 172733721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).