ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate

C13H14N2O6 — CID 23009689

IUPACethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N2O6/c1-4-21-12(16)6-5-10-7-11(14(17)18)9(3)13(8(10)2)15(19)20/h5-7H,4H2,1-3H3/b6-5+
InChIKeyBRHWCCWZYWXKIV-AATRIKPKSA-N
MW294.26 g/mol
LogP2.70
Rot. Bonds5

About ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate

ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate (PubChem CID 23009689) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
PubChem CID23009689
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Nameethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H14N2O6/c1-4-21-12(16)6-5-10-7-11(14(17)18)9(3)13(8(10)2)15(19)20/h5-7H,4H2,1-3H3/b6-5+
InChIKeyBRHWCCWZYWXKIV-AATRIKPKSA-N
XLogP2.70
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
ethyl (E)-3-(5-bromo-2-nitrothiophen-3-yl)prop-2-enoate
CID 901674
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate (CID 23009689) is ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate?
The InChIKey is BRHWCCWZYWXKIV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-4-21-12(16)6-5-10-7-11(14(17)18)9(3)13(8(10)2)15(19)20/h5-7H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate?
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate has a molecular weight of 294.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate is sourced from PubChem (CID 23009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).