2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate

C13H12N2O5 — CID 67840534

IUPAC2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
SMILESCC(O)=C(C#N)C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5/c1-9(16)12(8-14)13(17)20-7-6-10-2-4-11(5-3-10)15(18)19/h2-5,16H,6-7H2,1H3
InChIKeyQZSYCJRGLZIWIQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.04
Rot. Bonds5

About 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate

2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate (PubChem CID 67840534) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
PubChem CID67840534
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
SMILESCC(O)=C(C#N)C(=O)OCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O5/c1-9(16)12(8-14)13(17)20-7-6-10-2-4-11(5-3-10)15(18)19/h2-5,16H,6-7H2,1H3
InChIKeyQZSYCJRGLZIWIQ-UHFFFAOYSA-N
XLogP2.04
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile
CID 7158723
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
5-(4-nitrophenyl)pentyl acetate
CID 101451915
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
2-(4-nitrophenyl)ethoxycarbonyloxy formate
CID 152731694
2-(4-nitrophenyl)ethyl 1-methyl-1H-imidazol-1-ium-2-carboxylate chloride
CID 86751123
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate?
The IUPAC name of 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate (CID 67840534) is 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate.
What is the SMILES notation for 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate?
The canonical SMILES for 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate is CC(O)=C(C#N)C(=O)OCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate?
The InChIKey is QZSYCJRGLZIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-9(16)12(8-14)13(17)20-7-6-10-2-4-11(5-3-10)15(18)19/h2-5,16H,6-7H2,1H3.
What are the key properties of 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate?
2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate has a molecular weight of 276.25 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate is sourced from PubChem (CID 67840534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).