2-(chloromethyl)-4-methyl-1-nitrobenzene

C8H8ClNO2 — CID 2724031

IUPAC2-(chloromethyl)-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyBWPZDLVOJNBEKI-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.64
Rot. Bonds2

About 2-(chloromethyl)-4-methyl-1-nitrobenzene

2-(chloromethyl)-4-methyl-1-nitrobenzene (PubChem CID 2724031) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1-nitrobenzene
PubChem CID2724031
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name2-(chloromethyl)-4-methyl-1-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])c(CCl)c1
InChIInChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3
InChIKeyBWPZDLVOJNBEKI-UHFFFAOYSA-N
XLogP2.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-4-methyl-1-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-4-methyl-1-nitrobenzene (CID 2724031) is 2-(chloromethyl)-4-methyl-1-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1-nitrobenzene is Cc1ccc([N+](=O)[O-])c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1-nitrobenzene?
The InChIKey is BWPZDLVOJNBEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-6-2-3-8(10(11)12)7(4-6)5-9/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-4-methyl-1-nitrobenzene?
2-(chloromethyl)-4-methyl-1-nitrobenzene has a molecular weight of 185.61 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1-nitrobenzene is sourced from PubChem (CID 2724031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).