but-3-enoyl 4-nitrobenzoate

C11H9NO5 — CID 174533485

IUPACbut-3-enoyl 4-nitrobenzoate
SMILESC=CCC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-2-3-10(13)17-11(14)8-4-6-9(7-5-8)12(15)16/h2,4-7H,1,3H2
InChIKeyWQMLHCRZKHDYAM-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.85
Rot. Bonds4

About but-3-enoyl 4-nitrobenzoate

but-3-enoyl 4-nitrobenzoate (PubChem CID 174533485) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is but-3-enoyl 4-nitrobenzoate.

Molecular Properties

Compound Namebut-3-enoyl 4-nitrobenzoate
PubChem CID174533485
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Namebut-3-enoyl 4-nitrobenzoate
SMILESC=CCC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-2-3-10(13)17-11(14)8-4-6-9(7-5-8)12(15)16/h2,4-7H,1,3H2
InChIKeyWQMLHCRZKHDYAM-UHFFFAOYSA-N
XLogP1.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(4-nitrobenzoyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of but-3-enoyl 4-nitrobenzoate?
The IUPAC name of but-3-enoyl 4-nitrobenzoate (CID 174533485) is but-3-enoyl 4-nitrobenzoate.
What is the SMILES notation for but-3-enoyl 4-nitrobenzoate?
The canonical SMILES for but-3-enoyl 4-nitrobenzoate is C=CCC(=O)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of but-3-enoyl 4-nitrobenzoate?
The InChIKey is WQMLHCRZKHDYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-3-10(13)17-11(14)8-4-6-9(7-5-8)12(15)16/h2,4-7H,1,3H2.
What are the key properties of but-3-enoyl 4-nitrobenzoate?
but-3-enoyl 4-nitrobenzoate has a molecular weight of 235.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoyl 4-nitrobenzoate is sourced from PubChem (CID 174533485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).