ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate

C11H12N2O4 — CID 170796100

IUPACethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)5-3-4-9-8-10(13(15)16)6-7-12-9/h3-4,6-8H,2,5H2,1H3
InChIKeyIPBISKRCWPLLLQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate

ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate (PubChem CID 170796100) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
PubChem CID170796100
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)5-3-4-9-8-10(13(15)16)6-7-12-9/h3-4,6-8H,2,5H2,1H3
InChIKeyIPBISKRCWPLLLQ-UHFFFAOYSA-N
XLogP1.96
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitro-2-pyridinyl)but-3-enamide
CID 170797871
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
ethyl 2-[ethyl-(4-nitro-2-pyridinyl)amino]acetate
CID 62006831
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
ethyl 4-isoquinolin-1-ylbut-3-enoate
CID 170796327
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
6-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170796204
ethyl 4-isoquinolin-6-ylbut-3-enoate
CID 170796328
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-(3-hydroxy-2-pyridinyl)but-3-enoate
CID 170795623
(4-nitro-2-pyridinyl)methyl acetate
CID 14761430
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate (CID 170796100) is ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate is CCOC(=O)CC=Cc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate?
The InChIKey is IPBISKRCWPLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-11(14)5-3-4-9-8-10(13(15)16)6-7-12-9/h3-4,6-8H,2,5H2,1H3.
What are the key properties of ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate?
ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate has a molecular weight of 236.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate is sourced from PubChem (CID 170796100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).