3,4-dichloro-5-nitroaniline

C6H4Cl2N2O2 — CID 121228417

IUPAC3,4-dichloro-5-nitroaniline
SMILESNc1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4Cl2N2O2/c7-4-1-3(9)2-5(6(4)8)10(11)12/h1-2H,9H2
InChIKeyKPLFSWFLGQYYSA-UHFFFAOYSA-N
MW207.02 g/mol
LogP2.48
Rot. Bonds1

About 3,4-dichloro-5-nitroaniline

3,4-dichloro-5-nitroaniline (PubChem CID 121228417) has the molecular formula C6H4Cl2N2O2 and a molecular weight of 207.02 g/mol. Its IUPAC name is 3,4-dichloro-5-nitroaniline.

Molecular Properties

Compound Name3,4-dichloro-5-nitroaniline
PubChem CID121228417
Molecular FormulaC6H4Cl2N2O2
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name3,4-dichloro-5-nitroaniline
SMILESNc1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4Cl2N2O2/c7-4-1-3(9)2-5(6(4)8)10(11)12/h1-2H,9H2
InChIKeyKPLFSWFLGQYYSA-UHFFFAOYSA-N
XLogP2.48
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
1-(5-amino-2-chloro-3-nitrophenyl)-2-chloroethanone
CID 171022692
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
4-methyl-3,5-dinitroaniline
CID 29574
5-amino-2,3-dichlorophenol
CID 58116859
4,5-dinitrobenzene-1,3-diamine
CID 22168448
3-chloro-5-methyl-4-nitroaniline
CID 130951026
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
3,4,6-trichloro-2-nitroaniline
CID 3397577
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-nitroaniline?
The IUPAC name of 3,4-dichloro-5-nitroaniline (CID 121228417) is 3,4-dichloro-5-nitroaniline.
What is the SMILES notation for 3,4-dichloro-5-nitroaniline?
The canonical SMILES for 3,4-dichloro-5-nitroaniline is Nc1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-5-nitroaniline?
The InChIKey is KPLFSWFLGQYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2/c7-4-1-3(9)2-5(6(4)8)10(11)12/h1-2H,9H2.
What are the key properties of 3,4-dichloro-5-nitroaniline?
3,4-dichloro-5-nitroaniline has a molecular weight of 207.02 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-nitroaniline is sourced from PubChem (CID 121228417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).