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

C12H9NO3 — CID 86702077

IUPAC3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
SMILESO=C(C#CC1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO3/c14-12(8-3-9-1-2-9)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1-2H2
InChIKeyLXHUGSTZYPNYDV-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.19
Rot. Bonds2

About 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one

3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one (PubChem CID 86702077) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
PubChem CID86702077
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
SMILESO=C(C#CC1CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H9NO3/c14-12(8-3-9-1-2-9)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1-2H2
InChIKeyLXHUGSTZYPNYDV-UHFFFAOYSA-N
XLogP2.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.19
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
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 139242271
1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
CID 25109929
4-nitrobenzoate;vanadium
CID 172712620
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
5-amino-1-(4-nitrophenyl)pent-4-yn-1-one
CID 70505004
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
N-cyclododecyl-4-nitrobenzamide
CID 19168070
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one?
The IUPAC name of 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one (CID 86702077) is 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one?
The canonical SMILES for 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one is O=C(C#CC1CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one?
The InChIKey is LXHUGSTZYPNYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-12(8-3-9-1-2-9)10-4-6-11(7-5-10)13(15)16/h4-7,9H,1-2H2.
What are the key properties of 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one?
3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one has a molecular weight of 215.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one is sourced from PubChem (CID 86702077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).