3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one

C14H9NO3 — CID 139242271

IUPAC3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
SMILESO=C(C#CC1=CC=CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9NO3/c16-14(10-5-11-3-1-2-4-11)12-6-8-13(9-7-12)15(17)18/h1-3,6-9H,4H2
InChIKeyGAKYNEYFKCOLGF-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.67
Rot. Bonds2

About 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one

3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one (PubChem CID 139242271) has the molecular formula C14H9NO3 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
PubChem CID139242271
Molecular FormulaC14H9NO3
Molecular Weight239.23 g/mol
Exact Mass239.06
IUPAC Name3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one
SMILESO=C(C#CC1=CC=CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9NO3/c16-14(10-5-11-3-1-2-4-11)12-6-8-13(9-7-12)15(17)18/h1-3,6-9H,4H2
InChIKeyGAKYNEYFKCOLGF-UHFFFAOYSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.67
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-(2-cyclopenta-1,3-dien-1-ylethynyl)-4-(4-nitrophenyl)benzene
CID 102382902
1-(4-nitrophenyl)-3-phenylprop-2-yn-1-one
CID 891179
3-cyclopropyl-1-(4-nitrophenyl)prop-2-yn-1-one
CID 86702077
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
1-(4-nitrophenyl)-3-pyridin-2-ylprop-2-yn-1-one
CID 25109929
N-[3-[3-(4-nitrophenyl)-3-oxoprop-1-ynyl]phenyl]acetamide
CID 25109932
4-nitrobenzoate;vanadium
CID 172712620
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-(4-nitrobenzoyl)benzoate
CID 6943506
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
trimethylsilyl 4-nitrobenzoate
CID 12579305

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one?
The IUPAC name of 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one (CID 139242271) is 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one?
The canonical SMILES for 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one is O=C(C#CC1=CC=CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one?
The InChIKey is GAKYNEYFKCOLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3/c16-14(10-5-11-3-1-2-4-11)12-6-8-13(9-7-12)15(17)18/h1-3,6-9H,4H2.
What are the key properties of 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one?
3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one has a molecular weight of 239.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,3-dien-1-yl-1-(4-nitrophenyl)prop-2-yn-1-one is sourced from PubChem (CID 139242271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).