(E)-4-(4-nitrophenyl)but-3-en-2-one

C10H9NO3 — CID 5374468

IUPAC(E)-4-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+
InChIKeyKMCRQJMZUHNLKJ-NSCUHMNNSA-N
MW191.19 g/mol
LogP2.20
Rot. Bonds3

About (E)-4-(4-nitrophenyl)but-3-en-2-one

(E)-4-(4-nitrophenyl)but-3-en-2-one (PubChem CID 5374468) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (E)-4-(4-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-nitrophenyl)but-3-en-2-one
PubChem CID5374468
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(E)-4-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+
InChIKeyKMCRQJMZUHNLKJ-NSCUHMNNSA-N
XLogP2.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-nitrophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-nitrophenyl)but-3-en-2-one (CID 5374468) is (E)-4-(4-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-nitrophenyl)but-3-en-2-one is CC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-4-(4-nitrophenyl)but-3-en-2-one?
The InChIKey is KMCRQJMZUHNLKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3/b3-2+.
What are the key properties of (E)-4-(4-nitrophenyl)but-3-en-2-one?
(E)-4-(4-nitrophenyl)but-3-en-2-one has a molecular weight of 191.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 5374468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).