1,3-dichloro-5-nitrobenzene

C6H3Cl2NO2 — CID 12064

IUPAC1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
InChIKeyRNABGKOKSBUFHW-UHFFFAOYSA-N
MW192.00 g/mol
LogP2.90
Rot. Bonds1

About 1,3-dichloro-5-nitrobenzene

1,3-dichloro-5-nitrobenzene (PubChem CID 12064) has the molecular formula C6H3Cl2NO2 and a molecular weight of 192.00 g/mol. Its IUPAC name is 1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-5-nitrobenzene
PubChem CID12064
Molecular FormulaC6H3Cl2NO2
Molecular Weight192.00 g/mol
Exact Mass190.95
IUPAC Name1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
InChIKeyRNABGKOKSBUFHW-UHFFFAOYSA-N
XLogP2.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.00
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,3-dichloro-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-5-nitrobenzene (CID 12064) is 1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1,3-dichloro-5-nitrobenzene?
The InChIKey is RNABGKOKSBUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H.
What are the key properties of 1,3-dichloro-5-nitrobenzene?
1,3-dichloro-5-nitrobenzene has a molecular weight of 192.00 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 12064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).