ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate

C12H14ClNO4 — CID 83194771

IUPACethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H14ClNO4/c1-3-18-12(15)11(13)7-9-6-10(14(16)17)5-4-8(9)2/h4-6,11H,3,7H2,1-2H3
InChIKeyPGTNUAAQVBFNLM-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate

ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate (PubChem CID 83194771) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
PubChem CID83194771
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H14ClNO4/c1-3-18-12(15)11(13)7-9-6-10(14(16)17)5-4-8(9)2/h4-6,11H,3,7H2,1-2H3
InChIKeyPGTNUAAQVBFNLM-UHFFFAOYSA-N
XLogP2.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
ethyl (2S)-2-amino-3-(2-hydroxy-5-nitrophenyl)propanoate
CID 3088540
ethyl 2-bromo-3-(2-bromo-5-nitrophenyl)propanoate
CID 83197179
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
2-chloro-3-(2-fluoro-5-nitrophenyl)propanamide
CID 104513116
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl 3-(2,4-dinitrophenyl)-2-ethylsulfanylpropanoate
CID 101159127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate (CID 83194771) is ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate is CCOC(=O)C(Cl)Cc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate?
The InChIKey is PGTNUAAQVBFNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-18-12(15)11(13)7-9-6-10(14(16)17)5-4-8(9)2/h4-6,11H,3,7H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate?
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate has a molecular weight of 271.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate is sourced from PubChem (CID 83194771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).