2-chloro-4,6-dinitroaniline

C6H4ClN3O4 — CID 19052

IUPAC2-chloro-4,6-dinitroaniline
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKeyLHRIICYSGQGXSX-UHFFFAOYSA-N
MW217.57 g/mol
LogP1.74
Rot. Bonds2

About 2-chloro-4,6-dinitroaniline

2-chloro-4,6-dinitroaniline (PubChem CID 19052) has the molecular formula C6H4ClN3O4 and a molecular weight of 217.57 g/mol. Its IUPAC name is 2-chloro-4,6-dinitroaniline.

Molecular Properties

Compound Name2-chloro-4,6-dinitroaniline
PubChem CID19052
Molecular FormulaC6H4ClN3O4
Molecular Weight217.57 g/mol
Exact Mass216.99
IUPAC Name2-chloro-4,6-dinitroaniline
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKeyLHRIICYSGQGXSX-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 2-chloro-4,6-dinitroaniline?
The IUPAC name of 2-chloro-4,6-dinitroaniline (CID 19052) is 2-chloro-4,6-dinitroaniline.
What is the SMILES notation for 2-chloro-4,6-dinitroaniline?
The canonical SMILES for 2-chloro-4,6-dinitroaniline is Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4,6-dinitroaniline?
The InChIKey is LHRIICYSGQGXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2.
What are the key properties of 2-chloro-4,6-dinitroaniline?
2-chloro-4,6-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 2-chloro-4,6-dinitroaniline is sourced from PubChem (CID 19052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).