methyl 2-(2,3-dichloro-5-nitrophenyl)acetate

C9H7Cl2NO4 — CID 171030279

IUPACmethyl 2-(2,3-dichloro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-8(13)3-5-2-6(12(14)15)4-7(10)9(5)11/h2,4H,3H2,1H3
InChIKeyUTZMGVKANRLEHV-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.62
Rot. Bonds3

About methyl 2-(2,3-dichloro-5-nitrophenyl)acetate

methyl 2-(2,3-dichloro-5-nitrophenyl)acetate (PubChem CID 171030279) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is methyl 2-(2,3-dichloro-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dichloro-5-nitrophenyl)acetate
PubChem CID171030279
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Namemethyl 2-(2,3-dichloro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C9H7Cl2NO4/c1-16-8(13)3-5-2-6(12(14)15)4-7(10)9(5)11/h2,4H,3H2,1H3
InChIKeyUTZMGVKANRLEHV-UHFFFAOYSA-N
XLogP2.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dichloro-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2,3-dichloro-5-nitrophenyl)acetate (CID 171030279) is methyl 2-(2,3-dichloro-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2,3-dichloro-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2,3-dichloro-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of methyl 2-(2,3-dichloro-5-nitrophenyl)acetate?
The InChIKey is UTZMGVKANRLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c1-16-8(13)3-5-2-6(12(14)15)4-7(10)9(5)11/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(2,3-dichloro-5-nitrophenyl)acetate?
methyl 2-(2,3-dichloro-5-nitrophenyl)acetate has a molecular weight of 264.06 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dichloro-5-nitrophenyl)acetate is sourced from PubChem (CID 171030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).