methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate

C11H12ClNO5 — CID 171022946

IUPACmethyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1c(CCl)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12ClNO5/c1-17-10-4-8(13(15)16)3-7(6-12)9(10)5-11(14)18-2/h3-4H,5-6H2,1-2H3
InChIKeyCEBSCJWSPHULBM-UHFFFAOYSA-N
MW273.67 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate

methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate (PubChem CID 171022946) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
PubChem CID171022946
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Namemethyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1c(CCl)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12ClNO5/c1-17-10-4-8(13(15)16)3-7(6-12)9(10)5-11(14)18-2/h3-4H,5-6H2,1-2H3
InChIKeyCEBSCJWSPHULBM-UHFFFAOYSA-N
XLogP2.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
2-chloro-1-(2-chloro-3-methoxy-5-nitrophenyl)ethanone
CID 171002618
methyl 2-(2-ethyl-6-methoxy-4-methylphenyl)acetate
CID 59302016
methyl 2-[2-(chloromethyl)-6-methyl-3-nitrophenyl]acetate
CID 171024083
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
methyl 2-[5-(chloromethyl)-2-methoxy-4-methylphenyl]acetate
CID 171023050
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate (CID 171022946) is methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate is COC(=O)Cc1c(CCl)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate?
The InChIKey is CEBSCJWSPHULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-17-10-4-8(13(15)16)3-7(6-12)9(10)5-11(14)18-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate?
methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate has a molecular weight of 273.67 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-6-methoxy-4-nitrophenyl]acetate is sourced from PubChem (CID 171022946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).