1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one

C12H14N2O3 — CID 69030579

IUPAC1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1
InChIInChI=1S/C12H14N2O3/c15-12(13-8-1-9-13)7-4-10-2-5-11(6-3-10)14(16)17/h2-3,5-6H,1,4,7-9H2
InChIKeyINZCQRPXEMDGQB-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.76
Rot. Bonds4

About 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one

1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one (PubChem CID 69030579) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
PubChem CID69030579
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
SMILESO=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1
InChIInChI=1S/C12H14N2O3/c15-12(13-8-1-9-13)7-4-10-2-5-11(6-3-10)14(16)17/h2-3,5-6H,1,4,7-9H2
InChIKeyINZCQRPXEMDGQB-UHFFFAOYSA-N
XLogP1.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
3-(4-nitrophenyl)propanoate
CID 6923582
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 26199822
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one (CID 69030579) is 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one is O=C(CCc1ccc([N+](=O)[O-])cc1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one?
The InChIKey is INZCQRPXEMDGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-12(13-8-1-9-13)7-4-10-2-5-11(6-3-10)14(16)17/h2-3,5-6H,1,4,7-9H2.
What are the key properties of 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one?
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one has a molecular weight of 234.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 69030579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).