tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate

C15H15BrN2O4 — CID 176640075

IUPACtert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CC#N
InChIInChI=1S/C15H15BrN2O4/c1-15(2,3)22-14(19)11(6-7-17)8-10-4-5-12(16)9-13(10)18(20)21/h4-5,8-9H,6H2,1-3H3/b11-8+
InChIKeyKXUPTDMUKJLPMK-DHZHZOJOSA-N
MW367.20 g/mol
LogP4.00
Rot. Bonds4

About tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate

tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate (PubChem CID 176640075) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
PubChem CID176640075
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Nametert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CC#N
InChIInChI=1S/C15H15BrN2O4/c1-15(2,3)22-14(19)11(6-7-17)8-10-4-5-12(16)9-13(10)18(20)21/h4-5,8-9H,6H2,1-3H3/b11-8+
InChIKeyKXUPTDMUKJLPMK-DHZHZOJOSA-N
XLogP4.00
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate (CID 176640075) is tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate is CC(C)(C)OC(=O)/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CC#N.
What is the InChIKey of tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate?
The InChIKey is KXUPTDMUKJLPMK-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-15(2,3)22-14(19)11(6-7-17)8-10-4-5-12(16)9-13(10)18(20)21/h4-5,8-9H,6H2,1-3H3/b11-8+.
What are the key properties of tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate?
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate has a molecular weight of 367.20 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate is sourced from PubChem (CID 176640075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).