ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate

C11H12ClNO4 — CID 15892658

IUPACethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(14)5-8-4-7(2)10(13(15)16)6-9(8)12/h4,6H,3,5H2,1-2H3
InChIKeyHRTGKRFZJMYGTE-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.66
Rot. Bonds4

About ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate

ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate (PubChem CID 15892658) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
PubChem CID15892658
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Nameethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-17-11(14)5-8-4-7(2)10(13(15)16)6-9(8)12/h4,6H,3,5H2,1-2H3
InChIKeyHRTGKRFZJMYGTE-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

ethyl 2-(2-chloro-4-cyano-5-nitrophenyl)acetate
CID 134653313
ethyl 2-[4-(bromomethyl)-5-chloro-2-nitrophenyl]acetate
CID 171013470
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 3-(4,5-dichloro-2-nitrophenyl)-2-oxopropanoate
CID 10733409
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate (CID 15892658) is ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate is CCOC(=O)Cc1cc(C)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate?
The InChIKey is HRTGKRFZJMYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-17-11(14)5-8-4-7(2)10(13(15)16)6-9(8)12/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate?
ethyl 2-(2-chloro-5-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-5-methyl-4-nitrophenyl)acetate is sourced from PubChem (CID 15892658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).