4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol

C14H13ClN4O7 — CID 131886524

IUPAC4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol
SMILESCc1cc(Cl)c(C)cc1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10ClN.C6H3N3O7/c1-5-4-8(10)6(2)3-7(5)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,10H2,1-2H3;1-2,10H
InChIKeyWOSGELCXLHVHBI-UHFFFAOYSA-N
MW384.73 g/mol
LogP3.66
Rot. Bonds3

About 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol

4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol (PubChem CID 131886524) has the molecular formula C14H13ClN4O7 and a molecular weight of 384.73 g/mol. Its IUPAC name is 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol.

Molecular Properties

Compound Name4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol
PubChem CID131886524
Molecular FormulaC14H13ClN4O7
Molecular Weight384.73 g/mol
Exact Mass384.05
IUPAC Name4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol
SMILESCc1cc(Cl)c(C)cc1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10ClN.C6H3N3O7/c1-5-4-8(10)6(2)3-7(5)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,10H2,1-2H3;1-2,10H
InChIKeyWOSGELCXLHVHBI-UHFFFAOYSA-N
XLogP3.66
TPSA175.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.73
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
CID 45157719
CID 45157719
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
4-chloro-2,6-dimethylpyridine;2,4,6-trinitrophenol
CID 172885312
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol?
The IUPAC name of 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol (CID 131886524) is 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol.
What is the SMILES notation for 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol?
The canonical SMILES for 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol is Cc1cc(Cl)c(C)cc1N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol?
The InChIKey is WOSGELCXLHVHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN.C6H3N3O7/c1-5-4-8(10)6(2)3-7(5)9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4H,10H2,1-2H3;1-2,10H.
What are the key properties of 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol?
4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol has a molecular weight of 384.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethylaniline;2,4,6-trinitrophenol is sourced from PubChem (CID 131886524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).