methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate

C10H10ClNO4 — CID 171024015

IUPACmethyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
SMILESCOC(=O)c1c(CCl)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6-3-7(5-11)9(10(13)16-2)8(4-6)12(14)15/h3-4H,5H2,1-2H3
InChIKeyYWJJCIHUMNZCML-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.43
Rot. Bonds3

About methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate

methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate (PubChem CID 171024015) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
PubChem CID171024015
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namemethyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
SMILESCOC(=O)c1c(CCl)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClNO4/c1-6-3-7(5-11)9(10(13)16-2)8(4-6)12(14)15/h3-4H,5H2,1-2H3
InChIKeyYWJJCIHUMNZCML-UHFFFAOYSA-N
XLogP2.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2-chloro-6-(chloromethyl)-3-nitrobenzoate
CID 171016970
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
methyl 2-(chloromethyl)-4-cyano-5-nitrobenzoate
CID 134646450
2-chloro-1-(2-iodo-4-methyl-6-nitrophenyl)ethanone
CID 171017372
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
methyl 2-(chloromethyl)-4-methoxy-6-methylbenzoate
CID 171022992
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate (CID 171024015) is methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate is COC(=O)c1c(CCl)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate?
The InChIKey is YWJJCIHUMNZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-6-3-7(5-11)9(10(13)16-2)8(4-6)12(14)15/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate?
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate has a molecular weight of 243.65 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate is sourced from PubChem (CID 171024015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).