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

C13H15NO4 — CID 23000969

IUPACethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-4-18-13(15)10(3)9(2)11-6-5-7-12(8-11)14(16)17/h5-8H,4H2,1-3H3/b10-9-
InChIKeyIIIZGUZZOSUKKE-KTKRTIGZSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds4

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

ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate (PubChem CID 23000969) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate
PubChem CID23000969
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO4/c1-4-18-13(15)10(3)9(2)11-6-5-7-12(8-11)14(16)17/h5-8H,4H2,1-3H3/b10-9-
InChIKeyIIIZGUZZOSUKKE-KTKRTIGZSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate (CID 23000969) is ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate is CCOC(=O)/C(C)=C(/C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate?
The InChIKey is IIIZGUZZOSUKKE-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-18-13(15)10(3)9(2)11-6-5-7-12(8-11)14(16)17/h5-8H,4H2,1-3H3/b10-9-.
What are the key properties of ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate?
ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(3-nitrophenyl)but-2-enoate is sourced from PubChem (CID 23000969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).