methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate

C11H12ClNO4 — CID 171024083

IUPACmethyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1c(C)ccc([N+](=O)[O-])c1CCl
InChIInChI=1S/C11H12ClNO4/c1-7-3-4-10(13(15)16)9(6-12)8(7)5-11(14)17-2/h3-4H,5-6H2,1-2H3
InChIKeyXCVWEKRQEHIYFO-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate

methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate (PubChem CID 171024083) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
PubChem CID171024083
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1c(C)ccc([N+](=O)[O-])c1CCl
InChIInChI=1S/C11H12ClNO4/c1-7-3-4-10(13(15)16)9(6-12)8(7)5-11(14)17-2/h3-4H,5-6H2,1-2H3
InChIKeyXCVWEKRQEHIYFO-UHFFFAOYSA-N
XLogP2.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.36
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-(3-amino-2-methyl-6-nitrophenyl)acetate
CID 171030723
methyl 2-[2-(chloromethyl)-6-methoxy-3-methylphenyl]acetate
CID 171023020
methyl 2-(3-bromo-6-methyl-2-nitrophenyl)acetate
CID 134634977
methyl 2-(3-amino-6-methyl-2-nitrophenyl)acetate
CID 171030727
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate (CID 171024083) is methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate is COC(=O)Cc1c(C)ccc([N+](=O)[O-])c1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate?
The InChIKey is XCVWEKRQEHIYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7-3-4-10(13(15)16)9(6-12)8(7)5-11(14)17-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate?
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate has a molecular weight of 257.67 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate is sourced from PubChem (CID 171024083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).