1-chloro-2,4-dinitrobenzene

C6H3ClN2O4 — CID 6

IUPAC1-chloro-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyVYZAHLCBVHPDDF-UHFFFAOYSA-N
MW202.55 g/mol
LogP2.16
Rot. Bonds2

About 1-chloro-2,4-dinitrobenzene

1-chloro-2,4-dinitrobenzene (PubChem CID 6) has the molecular formula C6H3ClN2O4 and a molecular weight of 202.55 g/mol. Its IUPAC name is 1-chloro-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-chloro-2,4-dinitrobenzene
PubChem CID6
Molecular FormulaC6H3ClN2O4
Molecular Weight202.55 g/mol
Exact Mass201.98
IUPAC Name1-chloro-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKeyVYZAHLCBVHPDDF-UHFFFAOYSA-N
XLogP2.16
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-chloro-2,4-dinitrobenzene?
The IUPAC name of 1-chloro-2,4-dinitrobenzene (CID 6) is 1-chloro-2,4-dinitrobenzene.
What is the SMILES notation for 1-chloro-2,4-dinitrobenzene?
The canonical SMILES for 1-chloro-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2,4-dinitrobenzene?
The InChIKey is VYZAHLCBVHPDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H.
What are the key properties of 1-chloro-2,4-dinitrobenzene?
1-chloro-2,4-dinitrobenzene has a molecular weight of 202.55 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dinitrobenzene is sourced from PubChem (CID 6), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).