ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate

C12H15NO4 — CID 134615202

IUPACethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-17-12(14)7-10-9(3)5-8(2)6-11(10)13(15)16/h5-6H,4,7H2,1-3H3
InChIKeyBMMOQZZGPAGHLQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate

ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate (PubChem CID 134615202) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
PubChem CID134615202
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Nameethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-4-17-12(14)7-10-9(3)5-8(2)6-11(10)13(15)16/h5-6H,4,7H2,1-3H3
InChIKeyBMMOQZZGPAGHLQ-UHFFFAOYSA-N
XLogP2.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.32
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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Related Compounds

ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate (CID 134615202) is ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate is CCOC(=O)Cc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate?
The InChIKey is BMMOQZZGPAGHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-12(14)7-10-9(3)5-8(2)6-11(10)13(15)16/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate?
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate has a molecular weight of 237.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate is sourced from PubChem (CID 134615202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).