1-(4-nitrophenyl)prop-2-yn-1-one

C9H5NO3 — CID 3080787

IUPAC1-(4-nitrophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H5NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h1,3-6H
InChIKeyADFALBPJQDKCFO-UHFFFAOYSA-N
MW175.14 g/mol
LogP1.41
Rot. Bonds2

About 1-(4-nitrophenyl)prop-2-yn-1-one

1-(4-nitrophenyl)prop-2-yn-1-one (PubChem CID 3080787) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 1-(4-nitrophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)prop-2-yn-1-one
PubChem CID3080787
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name1-(4-nitrophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H5NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h1,3-6H
InChIKeyADFALBPJQDKCFO-UHFFFAOYSA-N
XLogP1.41
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
4-nitrobenzoate;vanadium
CID 172712620
3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 86702077
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-(4-nitrobenzoyl)benzoate
CID 6943506
2-(4-nitrophenyl)-2-phenylethenone
CID 86199911
(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-nitrophenyl)prop-2-yn-1-one (CID 3080787) is 1-(4-nitrophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-nitrophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-nitrophenyl)prop-2-yn-1-one is C#CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)prop-2-yn-1-one?
The InChIKey is ADFALBPJQDKCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h1,3-6H.
What are the key properties of 1-(4-nitrophenyl)prop-2-yn-1-one?
1-(4-nitrophenyl)prop-2-yn-1-one has a molecular weight of 175.14 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)prop-2-yn-1-one is sourced from PubChem (CID 3080787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).