1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene

C11H14ClNO2 — CID 15211999

IUPAC1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
SMILESCc1c(C)c(CCl)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H14ClNO2/c1-6-7(2)10(5-12)9(4)11(8(6)3)13(14)15/h5H2,1-4H3
InChIKeyUBYQJVNVUZYYKV-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.57
Rot. Bonds2

About 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene

1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene (PubChem CID 15211999) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
PubChem CID15211999
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
SMILESCc1c(C)c(CCl)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C11H14ClNO2/c1-6-7(2)10(5-12)9(4)11(8(6)3)13(14)15/h5H2,1-4H3
InChIKeyUBYQJVNVUZYYKV-UHFFFAOYSA-N
XLogP3.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.57
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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Related Compounds

4-[deuterio-(2,3,5,6-tetramethyl-4-nitrophenyl)methyl]-2,3,5,6-tetramethylpyridine
CID 121325107
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate
CID 121354462
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
1,2-bis(chloromethyl)-3,4-dinitrobenzene
CID 18692905
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
3-(chloromethyl)-5-methyl-4-nitro-2-(trifluoromethoxy)pyridine
CID 134662232

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene (CID 15211999) is 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene is Cc1c(C)c(CCl)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene?
The InChIKey is UBYQJVNVUZYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-6-7(2)10(5-12)9(4)11(8(6)3)13(14)15/h5H2,1-4H3.
What are the key properties of 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene?
1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene has a molecular weight of 227.69 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene is sourced from PubChem (CID 15211999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).