ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate

C14H17NO7 — CID 102413831

IUPACethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c1-5-22-14(17)8(2)12(16)9-6-7-10(20-3)13(21-4)11(9)15(18)19/h6-7,12,16H,2,5H2,1,3-4H3
InChIKeyVXZREMTXLMAYJG-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.76
Rot. Bonds7

About ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate

ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 102413831) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID102413831
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Nameethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(O)c1ccc(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO7/c1-5-22-14(17)8(2)12(16)9-6-7-10(20-3)13(21-4)11(9)15(18)19/h6-7,12,16H,2,5H2,1,3-4H3
InChIKeyVXZREMTXLMAYJG-UHFFFAOYSA-N
XLogP1.76
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[hydroxy-(3-methoxy-2-nitrophenyl)methyl]prop-2-enoate
CID 101033045
1-(3,4-dimethoxy-2-nitrophenyl)ethyl hydrogen carbonate
CID 18763577
ethyl 2-[hydroxy-(2,4,5-trimethylphenyl)methyl]prop-2-enoate
CID 43186393
2-(3,4-dimethoxy-2-nitrophenyl)acetic acid
CID 68912474
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
CID 91402986
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
ethyl 2-[1-benzothiophen-3-yl(hydroxy)methyl]prop-2-enoate
CID 43186432
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate (CID 102413831) is ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCC)C(O)c1ccc(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is VXZREMTXLMAYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-5-22-14(17)8(2)12(16)9-6-7-10(20-3)13(21-4)11(9)15(18)19/h6-7,12,16H,2,5H2,1,3-4H3.
What are the key properties of ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate?
ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 311.29 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 102413831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).