4-chloro-2,6-dinitroaniline

C6H4ClN3O4 — CID 21484

IUPAC4-chloro-2,6-dinitroaniline
SMILESNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
InChIKeyCLMQUEQFVUMDPC-UHFFFAOYSA-N
MW217.57 g/mol
LogP1.74
Rot. Bonds2

About 4-chloro-2,6-dinitroaniline

4-chloro-2,6-dinitroaniline (PubChem CID 21484) has the molecular formula C6H4ClN3O4 and a molecular weight of 217.57 g/mol. Its IUPAC name is 4-chloro-2,6-dinitroaniline.

Molecular Properties

Compound Name4-chloro-2,6-dinitroaniline
PubChem CID21484
Molecular FormulaC6H4ClN3O4
Molecular Weight217.57 g/mol
Exact Mass216.99
IUPAC Name4-chloro-2,6-dinitroaniline
SMILESNc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2
InChIKeyCLMQUEQFVUMDPC-UHFFFAOYSA-N
XLogP1.74
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.57
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-dinitroaniline?
The IUPAC name of 4-chloro-2,6-dinitroaniline (CID 21484) is 4-chloro-2,6-dinitroaniline.
What is the SMILES notation for 4-chloro-2,6-dinitroaniline?
The canonical SMILES for 4-chloro-2,6-dinitroaniline is Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2,6-dinitroaniline?
The InChIKey is CLMQUEQFVUMDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2.
What are the key properties of 4-chloro-2,6-dinitroaniline?
4-chloro-2,6-dinitroaniline has a molecular weight of 217.57 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-dinitroaniline is sourced from PubChem (CID 21484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).