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

C11H11NO4 — CID 123494832

IUPACmethyl 3-(3-nitrophenyl)but-2-enoate
SMILESCOC(=O)C=C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15/h3-7H,1-2H3
InChIKeySZILKUOBRZDEAB-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.17
Rot. Bonds3

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

methyl 3-(3-nitrophenyl)but-2-enoate (PubChem CID 123494832) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is methyl 3-(3-nitrophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-nitrophenyl)but-2-enoate
PubChem CID123494832
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-(3-nitrophenyl)but-2-enoate
SMILESCOC(=O)C=C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15/h3-7H,1-2H3
InChIKeySZILKUOBRZDEAB-UHFFFAOYSA-N
XLogP2.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
N-[(3,4-dimethoxyphenyl)methyl]-3-(3-nitrophenyl)but-2-enamide
CID 57309385
ethane;methyl 3-nitrobenzoate
CID 166455377
4-methoxy-1-(3-nitrophenyl)-3,4-dioxobut-1-en-1-olate
CID 4089070
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
CID 135376037
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
1,3-dinitrobenzene;methyl benzoate
CID 174443884
[2-methoxy-2-(3-nitrophenyl)ethenyl]oxidanium
CID 71420084
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N'-(3-methylbut-2-enoyl)-3-nitrobenzohydrazide
CID 47101061
5-(3-nitrophenyl)hex-4-enoic acid
CID 131886614

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-nitrophenyl)but-2-enoate?
The IUPAC name of methyl 3-(3-nitrophenyl)but-2-enoate (CID 123494832) is methyl 3-(3-nitrophenyl)but-2-enoate.
What is the SMILES notation for methyl 3-(3-nitrophenyl)but-2-enoate?
The canonical SMILES for methyl 3-(3-nitrophenyl)but-2-enoate is COC(=O)C=C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-nitrophenyl)but-2-enoate?
The InChIKey is SZILKUOBRZDEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(6-11(13)16-2)9-4-3-5-10(7-9)12(14)15/h3-7H,1-2H3.
What are the key properties of methyl 3-(3-nitrophenyl)but-2-enoate?
methyl 3-(3-nitrophenyl)but-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-nitrophenyl)but-2-enoate is sourced from PubChem (CID 123494832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).