ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate

C14H17NO4 — CID 102639035

IUPACethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-4-14(3,13(16)19-5-2)10-11-7-6-8-12(9-11)15(17)18/h4,6-9H,1,5,10H2,2-3H3
InChIKeyHVFWVEXIPMMUQD-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.89
Rot. Bonds6

About ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate

ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate (PubChem CID 102639035) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
PubChem CID102639035
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
SMILESC=CC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C14H17NO4/c1-4-14(3,13(16)19-5-2)10-11-7-6-8-12(9-11)15(17)18/h4,6-9H,1,5,10H2,2-3H3
InChIKeyHVFWVEXIPMMUQD-UHFFFAOYSA-N
XLogP2.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
ethyl 2-[(2-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-enoate
CID 102639117
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate (CID 102639035) is ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate is C=CC(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate?
The InChIKey is HVFWVEXIPMMUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-14(3,13(16)19-5-2)10-11-7-6-8-12(9-11)15(17)18/h4,6-9H,1,5,10H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate?
ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate is sourced from PubChem (CID 102639035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).