methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate

C11H11NO5 — CID 91622412

IUPACmethyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-16-10(7-11(13)17-2)8-4-3-5-9(6-8)12(14)15/h3-7H,1-2H3/b10-7+
InChIKeyNXDZWRIFQISMMX-JXMROGBWSA-N
MW237.21 g/mol
LogP1.76
Rot. Bonds4

About methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate

methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 91622412) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
PubChem CID91622412
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-16-10(7-11(13)17-2)8-4-3-5-9(6-8)12(14)15/h3-7H,1-2H3/b10-7+
InChIKeyNXDZWRIFQISMMX-JXMROGBWSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
[2-methoxy-2-(3-nitrophenyl)ethenyl]oxidanium
CID 71420084
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
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CID 174443884
methyl 3-nitrobenzoate;sulfuryl dichloride
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4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
formyl 3-nitrobenzoate
CID 151361935
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
CID 160955093

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate (CID 91622412) is methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate is COC(=O)/C=C(/OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is NXDZWRIFQISMMX-JXMROGBWSA-N. The full InChI is InChI=1S/C11H11NO5/c1-16-10(7-11(13)17-2)8-4-3-5-9(6-8)12(14)15/h3-7H,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate?
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 237.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 91622412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).