1-(4-nitrophenyl)but-3-en-1-one

C10H9NO3 — CID 11735654

IUPAC1-(4-nitrophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-2-3-10(12)8-4-6-9(7-5-8)11(13)14/h2,4-7H,1,3H2
InChIKeyCVSWQBXTROAQMO-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-nitrophenyl)but-3-en-1-one

1-(4-nitrophenyl)but-3-en-1-one (PubChem CID 11735654) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-(4-nitrophenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)but-3-en-1-one
PubChem CID11735654
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name1-(4-nitrophenyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9NO3/c1-2-3-10(12)8-4-6-9(7-5-8)11(13)14/h2,4-7H,1,3H2
InChIKeyCVSWQBXTROAQMO-UHFFFAOYSA-N
XLogP2.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

but-3-enoyl 4-nitrobenzoate
CID 174533485
3-(4-nitrophenyl)-3-oxo-N,N-bis(prop-2-enyl)propanamide
CID 102359684
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
CID 122577025
N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
CID 10447386
1-nitro-4-[(4Z)-5-propylocta-4,7-dien-4-yl]benzene
CID 11065624
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
1-[4-(trifluoromethyl)phenyl]but-3-en-1-one
CID 10488800
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)but-3-en-1-one?
The IUPAC name of 1-(4-nitrophenyl)but-3-en-1-one (CID 11735654) is 1-(4-nitrophenyl)but-3-en-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)but-3-en-1-one?
The canonical SMILES for 1-(4-nitrophenyl)but-3-en-1-one is C=CCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)but-3-en-1-one?
The InChIKey is CVSWQBXTROAQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-3-10(12)8-4-6-9(7-5-8)11(13)14/h2,4-7H,1,3H2.
What are the key properties of 1-(4-nitrophenyl)but-3-en-1-one?
1-(4-nitrophenyl)but-3-en-1-one has a molecular weight of 191.19 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)but-3-en-1-one is sourced from PubChem (CID 11735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).