methyl 2-(3-nitrophenyl)but-3-enoate

C11H11NO4 — CID 141412329

IUPACmethyl 2-(3-nitrophenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-3-10(11(13)16-2)8-5-4-6-9(7-8)12(14)15/h3-7,10H,1H2,2H3
InChIKeyGKYPGXDEZYUHIO-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.04
Rot. Bonds4

About methyl 2-(3-nitrophenyl)but-3-enoate

methyl 2-(3-nitrophenyl)but-3-enoate (PubChem CID 141412329) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 2-(3-nitrophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-(3-nitrophenyl)but-3-enoate
PubChem CID141412329
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 2-(3-nitrophenyl)but-3-enoate
SMILESC=CC(C(=O)OC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-3-10(11(13)16-2)8-5-4-6-9(7-8)12(14)15/h3-7,10H,1H2,2H3
InChIKeyGKYPGXDEZYUHIO-UHFFFAOYSA-N
XLogP2.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
methyl 2-(3-methoxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080243
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrophenyl)but-3-enoate?
The IUPAC name of methyl 2-(3-nitrophenyl)but-3-enoate (CID 141412329) is methyl 2-(3-nitrophenyl)but-3-enoate.
What is the SMILES notation for methyl 2-(3-nitrophenyl)but-3-enoate?
The canonical SMILES for methyl 2-(3-nitrophenyl)but-3-enoate is C=CC(C(=O)OC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3-nitrophenyl)but-3-enoate?
The InChIKey is GKYPGXDEZYUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-10(11(13)16-2)8-5-4-6-9(7-8)12(14)15/h3-7,10H,1H2,2H3.
What are the key properties of methyl 2-(3-nitrophenyl)but-3-enoate?
methyl 2-(3-nitrophenyl)but-3-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrophenyl)but-3-enoate is sourced from PubChem (CID 141412329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).