5-chloro-2,4-dinitro-N-phenylaniline

C12H8ClN3O4 — CID 22749530

IUPAC5-chloro-2,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C12H8ClN3O4/c13-9-6-10(14-8-4-2-1-3-5-8)12(16(19)20)7-11(9)15(17)18/h1-7,14H
InChIKeyUWYTXOKQQLOQDW-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.90
Rot. Bonds4

About 5-chloro-2,4-dinitro-N-phenylaniline

5-chloro-2,4-dinitro-N-phenylaniline (PubChem CID 22749530) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is 5-chloro-2,4-dinitro-N-phenylaniline.

Molecular Properties

Compound Name5-chloro-2,4-dinitro-N-phenylaniline
PubChem CID22749530
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC Name5-chloro-2,4-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C12H8ClN3O4/c13-9-6-10(14-8-4-2-1-3-5-8)12(16(19)20)7-11(9)15(17)18/h1-7,14H
InChIKeyUWYTXOKQQLOQDW-UHFFFAOYSA-N
XLogP3.90
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-chloro-4-methyl-2-nitro-N-phenylaniline
CID 67032404
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
4-anilino-3-nitrobenzoic acid
CID 3824366
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
4-anilino-N-(5-chloro-2,4-dimethoxyphenyl)-3-nitrobenzamide
CID 24570934

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dinitro-N-phenylaniline?
The IUPAC name of 5-chloro-2,4-dinitro-N-phenylaniline (CID 22749530) is 5-chloro-2,4-dinitro-N-phenylaniline.
What is the SMILES notation for 5-chloro-2,4-dinitro-N-phenylaniline?
The canonical SMILES for 5-chloro-2,4-dinitro-N-phenylaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dinitro-N-phenylaniline?
The InChIKey is UWYTXOKQQLOQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-9-6-10(14-8-4-2-1-3-5-8)12(16(19)20)7-11(9)15(17)18/h1-7,14H.
What are the key properties of 5-chloro-2,4-dinitro-N-phenylaniline?
5-chloro-2,4-dinitro-N-phenylaniline has a molecular weight of 293.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dinitro-N-phenylaniline is sourced from PubChem (CID 22749530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).