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

C13H15NO4 — CID 97303826

IUPACtert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(15)9-8-10-6-4-5-7-11(10)14(16)17/h4-9H,1-3H3/b9-8-
InChIKeyMYRISIZVHWDISO-HJWRWDBZSA-N
MW249.27 g/mol
LogP2.95
Rot. Bonds3

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

tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 97303826) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID97303826
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(15)9-8-10-6-4-5-7-11(10)14(16)17/h4-9H,1-3H3/b9-8-
InChIKeyMYRISIZVHWDISO-HJWRWDBZSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76949962
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate (CID 97303826) is tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is MYRISIZVHWDISO-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,3)18-12(15)9-8-10-6-4-5-7-11(10)14(16)17/h4-9H,1-3H3/b9-8-.
What are the key properties of tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate?
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 97303826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).