1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid

C17H24N2O5 — CID 70494874

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid
SMILESCC(CN1CCCCC1)C(=O)c1ccc2c(c1)CCO2.O=[N+]([O-])O
InChIInChI=1S/C17H23NO2.HNO3/c1-13(12-18-8-3-2-4-9-18)17(19)15-5-6-16-14(11-15)7-10-20-16;2-1(3)4/h5-6,11,13H,2-4,7-10,12H2,1H3;(H,2,3,4)
InChIKeyABRFGDVXCXVSPK-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.58
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid

1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid (PubChem CID 70494874) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid
PubChem CID70494874
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid
SMILESCC(CN1CCCCC1)C(=O)c1ccc2c(c1)CCO2.O=[N+]([O-])O
InChIInChI=1S/C17H23NO2.HNO3/c1-13(12-18-8-3-2-4-9-18)17(19)15-5-6-16-14(11-15)7-10-20-16;2-1(3)4/h5-6,11,13H,2-4,7-10,12H2,1H3;(H,2,3,4)
InChIKeyABRFGDVXCXVSPK-UHFFFAOYSA-N
XLogP2.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(azepan-1-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-1-one;hydrochloride
CID 70496467
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(piperidin-1-ylmethyl)butan-1-one;hydrochloride
CID 70496178
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethyl-2-hydroxypentan-1-one
CID 103458617
N-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 94605722
1-(6-chloronaphthalen-2-yl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952373
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 104542313
1-(4-fluoro-3-methylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 82122225
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-pyrrolidin-1-ylpropan-2-yl)propan-1-amine
CID 61475275
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid (CID 70494874) is 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid is CC(CN1CCCCC1)C(=O)c1ccc2c(c1)CCO2.O=[N+]([O-])O.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid?
The InChIKey is ABRFGDVXCXVSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.HNO3/c1-13(12-18-8-3-2-4-9-18)17(19)15-5-6-16-14(11-15)7-10-20-16;2-1(3)4/h5-6,11,13H,2-4,7-10,12H2,1H3;(H,2,3,4).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid?
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid has a molecular weight of 336.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-3-piperidin-1-ylpropan-1-one;nitric acid is sourced from PubChem (CID 70494874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).