(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one

C11H11NO4 — CID 15191174

IUPAC(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
SMILESCC(=O)/C(=C(\C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,13H,1-2H3/b11-7-
InChIKeyVHNCVEWIUCCONL-XFFZJAGNSA-N
MW221.21 g/mol
LogP2.47
Rot. Bonds3

About (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one

(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one (PubChem CID 15191174) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
PubChem CID15191174
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
SMILESCC(=O)/C(=C(\C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,13H,1-2H3/b11-7-
InChIKeyVHNCVEWIUCCONL-XFFZJAGNSA-N
XLogP2.47
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

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1-(3-nitrophenyl)ethenol
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ethane;methyl 3-nitrobenzoate
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4-(3-nitrobenzoyl)benzoic acid
CID 803392
prop-1-en-2-yl 3-nitrobenzoate
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N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
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benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one (CID 15191174) is (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one is CC(=O)/C(=C(\C)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one?
The InChIKey is VHNCVEWIUCCONL-XFFZJAGNSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,13H,1-2H3/b11-7-.
What are the key properties of (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one?
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one has a molecular weight of 221.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one is sourced from PubChem (CID 15191174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).