ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate

C13H15NO6 — CID 70587765

IUPACethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC)ccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-4-20-12(15)8-5-9-10(18-2)6-7-11(19-3)13(9)14(16)17/h5-8H,4H2,1-3H3/b8-5+
InChIKeyJHSZNGTUUOVRHT-VMPITWQZSA-N
MW281.26 g/mol
LogP2.19
Rot. Bonds6

About ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate

ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate (PubChem CID 70587765) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
PubChem CID70587765
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Nameethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(OC)ccc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-4-20-12(15)8-5-9-10(18-2)6-7-11(19-3)13(9)14(16)17/h5-8H,4H2,1-3H3/b8-5+
InChIKeyJHSZNGTUUOVRHT-VMPITWQZSA-N
XLogP2.19
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.19
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-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate (CID 70587765) is ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1c(OC)ccc(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate?
The InChIKey is JHSZNGTUUOVRHT-VMPITWQZSA-N. The full InChI is InChI=1S/C13H15NO6/c1-4-20-12(15)8-5-9-10(18-2)6-7-11(19-3)13(9)14(16)17/h5-8H,4H2,1-3H3/b8-5+.
What are the key properties of ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate has a molecular weight of 281.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 70587765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).