methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate

C9H6Cl2FNO4 — CID 164549914

IUPACmethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(F)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl2FNO4/c1-17-6(14)3-4-2-5(13(15)16)9(12)8(11)7(4)10/h2H,3H2,1H3
InChIKeyMOCMLZFGHFPKSF-UHFFFAOYSA-N
MW282.05 g/mol
LogP2.76
Rot. Bonds3

About methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate

methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate (PubChem CID 164549914) has the molecular formula C9H6Cl2FNO4 and a molecular weight of 282.05 g/mol. Its IUPAC name is methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
PubChem CID164549914
Molecular FormulaC9H6Cl2FNO4
Molecular Weight282.05 g/mol
Exact Mass280.97
IUPAC Namemethyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(F)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl2FNO4/c1-17-6(14)3-4-2-5(13(15)16)9(12)8(11)7(4)10/h2H,3H2,1H3
InChIKeyMOCMLZFGHFPKSF-UHFFFAOYSA-N
XLogP2.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.05
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-4-fluoro-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate (CID 164549914) is methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])c(F)c(Cl)c1Cl.
What is the InChIKey of methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate?
The InChIKey is MOCMLZFGHFPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FNO4/c1-17-6(14)3-4-2-5(13(15)16)9(12)8(11)7(4)10/h2H,3H2,1H3.
What are the key properties of methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate?
methyl 2-(2,3-dichloro-4-fluoro-5-nitrophenyl)acetate has a molecular weight of 282.05 g/mol, XLogP of 2.76, 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-4-fluoro-5-nitrophenyl)acetate is sourced from PubChem (CID 164549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).