methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate

C11H12ClNO5 — CID 83194461

IUPACmethyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5/c1-17-8-4-3-7(10(6-8)13(15)16)5-9(12)11(14)18-2/h3-4,6,9H,5H2,1-2H3
InChIKeyOWFNKFQJGSDDRM-UHFFFAOYSA-N
MW273.67 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate

methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate (PubChem CID 83194461) has the molecular formula C11H12ClNO5 and a molecular weight of 273.67 g/mol. Its IUPAC name is methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
PubChem CID83194461
Molecular FormulaC11H12ClNO5
Molecular Weight273.67 g/mol
Exact Mass273.04
IUPAC Namemethyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
SMILESCOC(=O)C(Cl)Cc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO5/c1-17-8-4-3-7(10(6-8)13(15)16)5-9(12)11(14)18-2/h3-4,6,9H,5H2,1-2H3
InChIKeyOWFNKFQJGSDDRM-UHFFFAOYSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.67
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
methyl 2-chloro-3-(4-cyano-2-nitrophenyl)propanoate
CID 83197932
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
sodium methyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 70160824
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
methyl 2-chloro-3-(2,4-dichloro-6-nitrophenyl)propanoate
CID 83193867

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate?
The IUPAC name of methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate (CID 83194461) is methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate is COC(=O)C(Cl)Cc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate?
The InChIKey is OWFNKFQJGSDDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5/c1-17-8-4-3-7(10(6-8)13(15)16)5-9(12)11(14)18-2/h3-4,6,9H,5H2,1-2H3.
What are the key properties of methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate?
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate has a molecular weight of 273.67 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 83194461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).