methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate

C11H13NO4 — CID 96708480

IUPACmethyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-7-4-9(6-11(13)16-3)5-10(8(7)2)12(14)15/h4-5H,6H2,1-3H3
InChIKeyMHERRWLGQZUPCZ-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.93
Rot. Bonds3

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

methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate (PubChem CID 96708480) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
PubChem CID96708480
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-(3,4-dimethyl-5-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-7-4-9(6-11(13)16-3)5-10(8(7)2)12(14)15/h4-5H,6H2,1-3H3
InChIKeyMHERRWLGQZUPCZ-UHFFFAOYSA-N
XLogP1.93
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.93
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'}

Analyze methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
methyl 2-(5-amino-2-methyl-3-nitrophenyl)acetate
CID 171030734
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 2-(3-methanethioyl-4-nitrophenyl)acetate
CID 147077891
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate (CID 96708480) is methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate is COC(=O)Cc1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate?
The InChIKey is MHERRWLGQZUPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7-4-9(6-11(13)16-3)5-10(8(7)2)12(14)15/h4-5H,6H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate?
methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate has a molecular weight of 223.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethyl-5-nitrophenyl)acetate is sourced from PubChem (CID 96708480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).