ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate

C13H15NO4 — CID 134855129

IUPACethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CC
InChIInChI=1S/C13H15NO4/c1-3-11(13(15)18-4-2)9-10-5-7-12(8-6-10)14(16)17/h5-9H,3-4H2,1-2H3/b11-9+
InChIKeyDCSZVEWJATUHQX-PKNBQFBNSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds5

About ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate

ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate (PubChem CID 134855129) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
PubChem CID134855129
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
SMILESCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CC
InChIInChI=1S/C13H15NO4/c1-3-11(13(15)18-4-2)9-10-5-7-12(8-6-10)14(16)17/h5-9H,3-4H2,1-2H3/b11-9+
InChIKeyDCSZVEWJATUHQX-PKNBQFBNSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
ethyl (E)-2-[(4-nitrophenoxy)methyl]but-2-enoate
CID 53381796
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
propyl (2Z)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 70607709

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate (CID 134855129) is ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate is CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CC.
What is the InChIKey of ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate?
The InChIKey is DCSZVEWJATUHQX-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-11(13(15)18-4-2)9-10-5-7-12(8-6-10)14(16)17/h5-9H,3-4H2,1-2H3/b11-9+.
What are the key properties of ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate?
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate has a molecular weight of 249.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate is sourced from PubChem (CID 134855129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).