3-chloro-1,2-dimethyl-4-nitrobenzene

C8H8ClNO2 — CID 67176205

IUPAC3-chloro-1,2-dimethyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H8ClNO2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,1-2H3
InChIKeyLGVZYDQFUPEYNJ-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.87
Rot. Bonds1

About 3-chloro-1,2-dimethyl-4-nitrobenzene

3-chloro-1,2-dimethyl-4-nitrobenzene (PubChem CID 67176205) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 3-chloro-1,2-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name3-chloro-1,2-dimethyl-4-nitrobenzene
PubChem CID67176205
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name3-chloro-1,2-dimethyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C8H8ClNO2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,1-2H3
InChIKeyLGVZYDQFUPEYNJ-UHFFFAOYSA-N
XLogP2.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.87
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 3-chloro-1,2-dimethyl-4-nitrobenzene?
The IUPAC name of 3-chloro-1,2-dimethyl-4-nitrobenzene (CID 67176205) is 3-chloro-1,2-dimethyl-4-nitrobenzene.
What is the SMILES notation for 3-chloro-1,2-dimethyl-4-nitrobenzene?
The canonical SMILES for 3-chloro-1,2-dimethyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 3-chloro-1,2-dimethyl-4-nitrobenzene?
The InChIKey is LGVZYDQFUPEYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,1-2H3.
What are the key properties of 3-chloro-1,2-dimethyl-4-nitrobenzene?
3-chloro-1,2-dimethyl-4-nitrobenzene has a molecular weight of 185.61 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-dimethyl-4-nitrobenzene is sourced from PubChem (CID 67176205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).