ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate

C14H17NO5 — CID 18946688

IUPACethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
SMILESC=C.CCC(=O)Cc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5.C2H4/c1-3-10(14)7-9-6-8(12(15)18-2)4-5-11(9)13(16)17;1-2/h4-6H,3,7H2,1-2H3;1-2H2
InChIKeyIFJHEUUGPKATFN-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.71
Rot. Bonds5

About ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate

ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate (PubChem CID 18946688) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate.

Molecular Properties

Compound Nameethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
PubChem CID18946688
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
SMILESC=C.CCC(=O)Cc1cc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5.C2H4/c1-3-10(14)7-9-6-8(12(15)18-2)4-5-11(9)13(16)17;1-2/h4-6H,3,7H2,1-2H3;1-2H2
InChIKeyIFJHEUUGPKATFN-UHFFFAOYSA-N
XLogP2.71
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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methyl 4-(aminomethyl)-3-nitrobenzoate
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methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
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1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
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methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoate
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methyl 4-nitro-3-[[4-tri(propan-2-yl)silyloxyphenyl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate?
The IUPAC name of ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate (CID 18946688) is ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate.
What is the SMILES notation for ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate?
The canonical SMILES for ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate is C=C.CCC(=O)Cc1cc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate?
The InChIKey is IFJHEUUGPKATFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5.C2H4/c1-3-10(14)7-9-6-8(12(15)18-2)4-5-11(9)13(16)17;1-2/h4-6H,3,7H2,1-2H3;1-2H2.
What are the key properties of ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate?
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate has a molecular weight of 279.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate is sourced from PubChem (CID 18946688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).