methyl 2-(2-chloro-3-nitrophenyl)acetate

C9H8ClNO4 — CID 141051906

IUPACmethyl 2-(2-chloro-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H8ClNO4/c1-15-8(12)5-6-3-2-4-7(9(6)10)11(13)14/h2-4H,5H2,1H3
InChIKeyWQOPEQREKVCMQG-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.96
Rot. Bonds3

About methyl 2-(2-chloro-3-nitrophenyl)acetate

methyl 2-(2-chloro-3-nitrophenyl)acetate (PubChem CID 141051906) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is methyl 2-(2-chloro-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-3-nitrophenyl)acetate
PubChem CID141051906
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Namemethyl 2-(2-chloro-3-nitrophenyl)acetate
SMILESCOC(=O)Cc1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H8ClNO4/c1-15-8(12)5-6-3-2-4-7(9(6)10)11(13)14/h2-4H,5H2,1H3
InChIKeyWQOPEQREKVCMQG-UHFFFAOYSA-N
XLogP1.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-nitrophenyl)acetate
CID 520464
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
(2-chloro-3-nitrophenyl)methyl benzoate
CID 70380096
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
(2-chloro-3-nitrophenyl) acetate
CID 70379964
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-3-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2-chloro-3-nitrophenyl)acetate (CID 141051906) is methyl 2-(2-chloro-3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2-chloro-3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2-chloro-3-nitrophenyl)acetate is COC(=O)Cc1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 2-(2-chloro-3-nitrophenyl)acetate?
The InChIKey is WQOPEQREKVCMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-15-8(12)5-6-3-2-4-7(9(6)10)11(13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(2-chloro-3-nitrophenyl)acetate?
methyl 2-(2-chloro-3-nitrophenyl)acetate has a molecular weight of 229.62 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-3-nitrophenyl)acetate is sourced from PubChem (CID 141051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).