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

C12H14ClNO4 — CID 112557914

IUPACethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO4/c1-3-18-12(15)10(13)7-9-6-8(2)4-5-11(9)14(16)17/h4-6,10H,3,7H2,1-2H3
InChIKeyUNLDUBDBJITRBC-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.62
Rot. Bonds5

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

ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate (PubChem CID 112557914) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
PubChem CID112557914
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClNO4/c1-3-18-12(15)10(13)7-9-6-8(2)4-5-11(9)14(16)17/h4-6,10H,3,7H2,1-2H3
InChIKeyUNLDUBDBJITRBC-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

methyl 2-bromo-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557915
ethyl 2-chloro-3-(2-methyl-5-nitrophenyl)propanoate
CID 83194771
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
CID 86621669
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate (CID 112557914) is ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate is CCOC(=O)C(Cl)Cc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate?
The InChIKey is UNLDUBDBJITRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-18-12(15)10(13)7-9-6-8(2)4-5-11(9)14(16)17/h4-6,10H,3,7H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate?
ethyl 2-chloro-3-(5-methyl-2-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-(5-methyl-2-nitrophenyl)propanoate is sourced from PubChem (CID 112557914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).