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

C10H9Cl2NO4 — CID 171016680

IUPACmethyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-17-9(14)4-7-2-6(5-11)3-8(10(7)12)13(15)16/h2-3H,4-5H2,1H3
InChIKeyHOGZRUHMTZJBTC-UHFFFAOYSA-N
MW278.09 g/mol
LogP2.70
Rot. Bonds4

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

methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate (PubChem CID 171016680) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
PubChem CID171016680
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Namemethyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-17-9(14)4-7-2-6(5-11)3-8(10(7)12)13(15)16/h2-3H,4-5H2,1H3
InChIKeyHOGZRUHMTZJBTC-UHFFFAOYSA-N
XLogP2.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 52.70
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-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
CID 96708480
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate?
The IUPAC name of methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate (CID 171016680) is methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate is COC(=O)Cc1cc(CCl)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate?
The InChIKey is HOGZRUHMTZJBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4/c1-17-9(14)4-7-2-6(5-11)3-8(10(7)12)13(15)16/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate?
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate has a molecular weight of 278.09 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate is sourced from PubChem (CID 171016680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).