tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate

C13H15NO4 — CID 102392018

IUPACtert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C\[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(15)11(9-14(16)17)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyLJNQPQAOGPWXFJ-LUAWRHEFSA-N
MW249.27 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate

tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate (PubChem CID 102392018) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
PubChem CID102392018
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nametert-butyl (Z)-3-nitro-2-phenylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C\[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO4/c1-13(2,3)18-12(15)11(9-14(16)17)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyLJNQPQAOGPWXFJ-LUAWRHEFSA-N
XLogP2.65
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 ≤ 52.65
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'}

Analyze tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-2-(3-fluorophenyl)-3-nitroprop-2-enoate
CID 177432678
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
methyl (Z)-3-nitro-2-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 139042285
[(Z)-1-methoxy-2-nitroethenyl]benzene
CID 134895060
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
CID 162139404
CID 162139404
tert-butyl 2-(4-bromophenyl)but-2-enoate
CID 174602694
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363
benzoic acid;tert-butyl acetate
CID 143820890
tert-butyl N-aminocarbamate;nitro benzoate
CID 174729890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate (CID 102392018) is tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate is CC(C)(C)OC(=O)/C(=C\[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate?
The InChIKey is LJNQPQAOGPWXFJ-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,3)18-12(15)11(9-14(16)17)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-.
What are the key properties of tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate?
tert-butyl (Z)-3-nitro-2-phenylprop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 2.65, 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-nitro-2-phenylprop-2-enoate is sourced from PubChem (CID 102392018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).