ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate

C11H12ClNO4 — CID 171028477

IUPACethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(14)6-9-7(2)4-8(13(15)16)5-10(9)12/h4-5H,3,6H2,1-2H3
InChIKeyUEMRKWPYLUZBJJ-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate

ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate (PubChem CID 171028477) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
PubChem CID171028477
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(14)6-9-7(2)4-8(13(15)16)5-10(9)12/h4-5H,3,6H2,1-2H3
InChIKeyUEMRKWPYLUZBJJ-UHFFFAOYSA-N
XLogP2.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.66
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

2-(2-chloro-6-methyl-4-nitrophenyl)acetic acid
CID 118994614
ethyl 2-[2-(bromomethyl)-3-methyl-5-nitrophenyl]acetate
CID 171018119
ethyl 2-(4-amino-2-chloro-6-methylphenyl)acetate
CID 171021330
(2-ethoxy-2-oxoethyl) 2-(2-chloro-4,6-dimethylphenyl)acetate
CID 23510829
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
methyl 2-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(2-cyano-3-methyl-5-nitrophenyl)acetate
CID 134632168
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-(3-chloro-2,4,6-trimethylphenyl)acetate
CID 82551011
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate (CID 171028477) is ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate is CCOC(=O)Cc1c(C)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate?
The InChIKey is UEMRKWPYLUZBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-17-11(14)6-9-7(2)4-8(13(15)16)5-10(9)12/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate?
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate has a molecular weight of 257.67 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate is sourced from PubChem (CID 171028477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).