tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

C14H14N2O4 — CID 22302815

IUPACtert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-14(2,3)20-13(17)11(9-15)8-10-4-6-12(7-5-10)16(18)19/h4-8H,1-3H3/b11-8-
InChIKeyQBFGYJOTPAHYLE-FLIBITNWSA-N
MW274.28 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate

tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 22302815) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
PubChem CID22302815
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nametert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-14(2,3)20-13(17)11(9-15)8-10-4-6-12(7-5-10)16(18)19/h4-8H,1-3H3/b11-8-
InChIKeyQBFGYJOTPAHYLE-FLIBITNWSA-N
XLogP2.84
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate (CID 22302815) is tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is QBFGYJOTPAHYLE-FLIBITNWSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14(2,3)20-13(17)11(9-15)8-10-4-6-12(7-5-10)16(18)19/h4-8H,1-3H3/b11-8-.
What are the key properties of tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate?
tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 22302815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).