3,4,6-trichloro-2-nitroaniline

C6H3Cl3N2O2 — CID 3397577

IUPAC3,4,6-trichloro-2-nitroaniline
SMILESNc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3Cl3N2O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,10H2
InChIKeyONACKPWEWTTYFH-UHFFFAOYSA-N
MW241.46 g/mol
LogP3.14
Rot. Bonds1

About 3,4,6-trichloro-2-nitroaniline

3,4,6-trichloro-2-nitroaniline (PubChem CID 3397577) has the molecular formula C6H3Cl3N2O2 and a molecular weight of 241.46 g/mol. Its IUPAC name is 3,4,6-trichloro-2-nitroaniline.

Molecular Properties

Compound Name3,4,6-trichloro-2-nitroaniline
PubChem CID3397577
Molecular FormulaC6H3Cl3N2O2
Molecular Weight241.46 g/mol
Exact Mass239.93
IUPAC Name3,4,6-trichloro-2-nitroaniline
SMILESNc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H3Cl3N2O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,10H2
InChIKeyONACKPWEWTTYFH-UHFFFAOYSA-N
XLogP3.14
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,6-trichloro-2-nitroaniline 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

4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
4,6-dichloro-3-methylsulfinyl-2-nitroaniline
CID 117059425
3,6-dichloro-2-nitroaniline
CID 3576459
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1,2,5-trichloro-4-ethenyl-3-nitrobenzene
CID 87078021
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
3,4-dichloro-5-nitroaniline
CID 121228417
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-nitroaniline?
The IUPAC name of 3,4,6-trichloro-2-nitroaniline (CID 3397577) is 3,4,6-trichloro-2-nitroaniline.
What is the SMILES notation for 3,4,6-trichloro-2-nitroaniline?
The canonical SMILES for 3,4,6-trichloro-2-nitroaniline is Nc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3,4,6-trichloro-2-nitroaniline?
The InChIKey is ONACKPWEWTTYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3N2O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,10H2.
What are the key properties of 3,4,6-trichloro-2-nitroaniline?
3,4,6-trichloro-2-nitroaniline has a molecular weight of 241.46 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-nitroaniline is sourced from PubChem (CID 3397577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).