methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate

C11H9ClN2O4 — CID 134634345

IUPACmethyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C11H9ClN2O4/c1-18-11(15)4-8-2-7(6-13)3-10(14(16)17)9(8)5-12/h2-3H,4-5H2,1H3
InChIKeyKZSBWPDHLDMUET-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.92
Rot. Bonds4

About methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate

methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate (PubChem CID 134634345) has the molecular formula C11H9ClN2O4 and a molecular weight of 268.66 g/mol. Its IUPAC name is methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
PubChem CID134634345
Molecular FormulaC11H9ClN2O4
Molecular Weight268.66 g/mol
Exact Mass268.03
IUPAC Namemethyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C11H9ClN2O4/c1-18-11(15)4-8-2-7(6-13)3-10(14(16)17)9(8)5-12/h2-3H,4-5H2,1H3
InChIKeyKZSBWPDHLDMUET-UHFFFAOYSA-N
XLogP1.92
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.92
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-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
methyl 2-(5-cyano-2,3-diethylphenyl)acetate
CID 134613444
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
methyl 2-[2-(aminomethyl)-5-cyano-4-nitrophenyl]acetate
CID 134634124
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
methyl 2-(2-chloro-5-cyano-3-methylphenyl)acetate
CID 171029913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate (CID 134634345) is methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate is COC(=O)Cc1cc(C#N)cc([N+](=O)[O-])c1CCl.
What is the InChIKey of methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate?
The InChIKey is KZSBWPDHLDMUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4/c1-18-11(15)4-8-2-7(6-13)3-10(14(16)17)9(8)5-12/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate?
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate has a molecular weight of 268.66 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate is sourced from PubChem (CID 134634345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).