3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline

C13H10ClN3O4 — CID 2838871

IUPAC3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
SMILESCc1c(Cl)cccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c1-8-10(14)3-2-4-11(8)15-12-6-5-9(16(18)19)7-13(12)17(20)21/h2-7,15H,1H3
InChIKeyDGNYJSLOVPFVHT-UHFFFAOYSA-N
MW307.69 g/mol
LogP4.21
Rot. Bonds4

About 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline

3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline (PubChem CID 2838871) has the molecular formula C13H10ClN3O4 and a molecular weight of 307.69 g/mol. Its IUPAC name is 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
PubChem CID2838871
Molecular FormulaC13H10ClN3O4
Molecular Weight307.69 g/mol
Exact Mass307.04
IUPAC Name3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
SMILESCc1c(Cl)cccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O4/c1-8-10(14)3-2-4-11(8)15-12-6-5-9(16(18)19)7-13(12)17(20)21/h2-7,15H,1H3
InChIKeyDGNYJSLOVPFVHT-UHFFFAOYSA-N
XLogP4.21
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 54.21
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

2-chloro-N-(3-chloro-2-methylphenyl)-5-nitrobenzamide
CID 2323396
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
1-chloro-2-methyl-3-nitrobenzene
CID 6740
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
CID 134108811
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169
3-chloro-N-(2-hydroxy-4-nitrophenyl)-2-methylbenzamide
CID 107745088
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline?
The IUPAC name of 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline (CID 2838871) is 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline.
What is the SMILES notation for 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline?
The canonical SMILES for 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline is Cc1c(Cl)cccc1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline?
The InChIKey is DGNYJSLOVPFVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4/c1-8-10(14)3-2-4-11(8)15-12-6-5-9(16(18)19)7-13(12)17(20)21/h2-7,15H,1H3.
What are the key properties of 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline?
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline has a molecular weight of 307.69 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline is sourced from PubChem (CID 2838871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).