methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate

C10H9Cl2NO4 — CID 57014167

IUPACmethyl 2-(2,3-dichloro-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-5(10(14)17-2)6-3-4-7(13(15)16)9(12)8(6)11/h3-5H,1-2H3
InChIKeyCQICSOGMDOLTEL-UHFFFAOYSA-N
MW278.09 g/mol
LogP3.18
Rot. Bonds3

About methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate

methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate (PubChem CID 57014167) has the molecular formula C10H9Cl2NO4 and a molecular weight of 278.09 g/mol. Its IUPAC name is methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dichloro-4-nitrophenyl)propanoate
PubChem CID57014167
Molecular FormulaC10H9Cl2NO4
Molecular Weight278.09 g/mol
Exact Mass276.99
IUPAC Namemethyl 2-(2,3-dichloro-4-nitrophenyl)propanoate
SMILESCOC(=O)C(C)c1ccc([N+](=O)[O-])c(Cl)c1Cl
InChIInChI=1S/C10H9Cl2NO4/c1-5(10(14)17-2)6-3-4-7(13(15)16)9(12)8(6)11/h3-5H,1-2H3
InChIKeyCQICSOGMDOLTEL-UHFFFAOYSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 53.18
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-4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate (CID 57014167) is methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate is COC(=O)C(C)c1ccc([N+](=O)[O-])c(Cl)c1Cl.
What is the InChIKey of methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate?
The InChIKey is CQICSOGMDOLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4/c1-5(10(14)17-2)6-3-4-7(13(15)16)9(12)8(6)11/h3-5H,1-2H3.
What are the key properties of methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate?
methyl 2-(2,3-dichloro-4-nitrophenyl)propanoate has a molecular weight of 278.09 g/mol, XLogP of 3.18, 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-nitrophenyl)propanoate is sourced from PubChem (CID 57014167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).