3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one

C24H39NO3Sn — CID 11272149

IUPAC3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one
SMILESCCCC[Sn](CCCC)(CCCC)CC(C(=O)c1ccc([N+](=O)[O-])cc1)=C(C)C
InChIInChI=1S/C12H12NO3.3C4H9.Sn/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16;3*1-3-4-2;/h4-7H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeySVIWWDLVBOZNGE-UHFFFAOYSA-N
MW508.29 g/mol
LogP7.96
Rot. Bonds14

About 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one

3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one (PubChem CID 11272149) has the molecular formula C24H39NO3Sn and a molecular weight of 508.29 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one
PubChem CID11272149
Molecular FormulaC24H39NO3Sn
Molecular Weight508.29 g/mol
Exact Mass509.20
IUPAC Name3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one
SMILESCCCC[Sn](CCCC)(CCCC)CC(C(=O)c1ccc([N+](=O)[O-])cc1)=C(C)C
InChIInChI=1S/C12H12NO3.3C4H9.Sn/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16;3*1-3-4-2;/h4-7H,3H2,1-2H3;3*1,3-4H2,2H3;
InChIKeySVIWWDLVBOZNGE-UHFFFAOYSA-N
XLogP7.96
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.29
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-hydroxyimino-1-(4-nitrophenyl)hexan-1-one
CID 174584946
2-butylsulfanyl-1-(4-nitrophenyl)prop-2-en-1-one
CID 166441545
dibutyl-[dibutyl-(4-nitrophenoxy)stannyl]oxy-(4-nitrophenoxy)stannane
CID 71371987
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]heptan-1-one
CID 142732756
[(Z)-[1-[4-(4-nitrophenyl)phenyl]-1-oxopropan-2-ylidene]amino] pentanoate
CID 118054158
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
2-butoxyethyl 4-nitrobenzoate
CID 3018330

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one (CID 11272149) is 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one is CCCC[Sn](CCCC)(CCCC)CC(C(=O)c1ccc([N+](=O)[O-])cc1)=C(C)C.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one?
The InChIKey is SVIWWDLVBOZNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO3.3C4H9.Sn/c1-8(2)9(3)12(14)10-4-6-11(7-5-10)13(15)16;3*1-3-4-2;/h4-7H,3H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one?
3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one has a molecular weight of 508.29 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)-2-(tributylstannylmethyl)but-2-en-1-one is sourced from PubChem (CID 11272149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).