ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate

C13H15NO4 — CID 169481204

IUPACethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-4-18-13(15)6-5-11-10(3)7-9(2)8-12(11)14(16)17/h5-8H,4H2,1-3H3
InChIKeyQLYWDKIQLSVOQE-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.79
Rot. Bonds4

About ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate

ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate (PubChem CID 169481204) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
PubChem CID169481204
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-4-18-13(15)6-5-11-10(3)7-9(2)8-12(11)14(16)17/h5-8H,4H2,1-3H3
InChIKeyQLYWDKIQLSVOQE-UHFFFAOYSA-N
XLogP2.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (E)-3-(2-methylselanyl-6-nitrophenyl)prop-2-enoate
CID 135051832
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate (CID 169481204) is ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate is CCOC(=O)C=Cc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate?
The InChIKey is QLYWDKIQLSVOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-18-13(15)6-5-11-10(3)7-9(2)8-12(11)14(16)17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate?
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169481204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).