2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate

C16H21NO5Si — CID 70036180

IUPAC2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
SMILESC[Si](C)(C)CCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5Si/c1-23(2,3)11-10-22-16(19)12-14(18)9-8-13-6-4-5-7-15(13)17(20)21/h4-9H,10-12H2,1-3H3
InChIKeyCIWHEEXUNNRRLN-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.45
Rot. Bonds8

About 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate

2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate (PubChem CID 70036180) has the molecular formula C16H21NO5Si and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
PubChem CID70036180
Molecular FormulaC16H21NO5Si
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
SMILESC[Si](C)(C)CCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21NO5Si/c1-23(2,3)11-10-22-16(19)12-14(18)9-8-13-6-4-5-7-15(13)17(20)21/h4-9H,10-12H2,1-3H3
InChIKeyCIWHEEXUNNRRLN-UHFFFAOYSA-N
XLogP3.45
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

2-cyanoethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate
CID 54352274
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9366323
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(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
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The IUPAC name of 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate (CID 70036180) is 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate is C[Si](C)(C)CCOC(=O)CC(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
The InChIKey is CIWHEEXUNNRRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5Si/c1-23(2,3)11-10-22-16(19)12-14(18)9-8-13-6-4-5-7-15(13)17(20)21/h4-9H,10-12H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate?
2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate has a molecular weight of 335.43 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 5-(2-nitrophenyl)-3-oxopent-4-enoate is sourced from PubChem (CID 70036180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).