methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate

C13H15NO6 — CID 164911258

IUPACmethyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
SMILESC=C(OCC)c1cc(C(=O)OC)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-5-20-8(2)10-6-9(13(15)19-4)7-11(18-3)12(10)14(16)17/h6-7H,2,5H2,1,3-4H3
InChIKeyRPTGTZLJBFXFOP-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate

methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate (PubChem CID 164911258) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
PubChem CID164911258
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
SMILESC=C(OCC)c1cc(C(=O)OC)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-5-20-8(2)10-6-9(13(15)19-4)7-11(18-3)12(10)14(16)17/h6-7H,2,5H2,1,3-4H3
InChIKeyRPTGTZLJBFXFOP-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
CID 129235109
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
methyl 1-amino-5-methoxy-4-nitropyridin-1-ium-3-carboxylate
CID 166709547
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate?
The IUPAC name of methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate (CID 164911258) is methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate?
The canonical SMILES for methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate is C=C(OCC)c1cc(C(=O)OC)cc(OC)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate?
The InChIKey is RPTGTZLJBFXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-5-20-8(2)10-6-9(13(15)19-4)7-11(18-3)12(10)14(16)17/h6-7H,2,5H2,1,3-4H3.
What are the key properties of methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate?
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate has a molecular weight of 281.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate is sourced from PubChem (CID 164911258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).