5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline

C12H7ClN4O6 — CID 70682761

IUPAC5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7ClN4O6/c13-9-5-10(12(17(22)23)6-11(9)16(20)21)14-7-1-3-8(4-2-7)15(18)19/h1-6,14H
InChIKeyLJCXUHJFYDCJFD-UHFFFAOYSA-N
MW338.66 g/mol
LogP3.81
Rot. Bonds5

About 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline

5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline (PubChem CID 70682761) has the molecular formula C12H7ClN4O6 and a molecular weight of 338.66 g/mol. Its IUPAC name is 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline.

Molecular Properties

Compound Name5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
PubChem CID70682761
Molecular FormulaC12H7ClN4O6
Molecular Weight338.66 g/mol
Exact Mass338.01
IUPAC Name5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H7ClN4O6/c13-9-5-10(12(17(22)23)6-11(9)16(20)21)14-7-1-3-8(4-2-7)15(18)19/h1-6,14H
InChIKeyLJCXUHJFYDCJFD-UHFFFAOYSA-N
XLogP3.81
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
1-(2-chloro-4-nitrophenyl)-2-(2,5-dichloro-4-nitrophenyl)hydrazine
CID 91596753
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline?
The IUPAC name of 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline (CID 70682761) is 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline.
What is the SMILES notation for 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline?
The canonical SMILES for 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline is O=[N+]([O-])c1ccc(Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline?
The InChIKey is LJCXUHJFYDCJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O6/c13-9-5-10(12(17(22)23)6-11(9)16(20)21)14-7-1-3-8(4-2-7)15(18)19/h1-6,14H.
What are the key properties of 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline?
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline has a molecular weight of 338.66 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline is sourced from PubChem (CID 70682761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).