[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol

C16H22N2O4 — CID 129284023

IUPAC[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C16H22N2O4/c1-16(2)9-12-7-14(18(20)21)13(8-15(12)22-16)17-5-3-11(10-19)4-6-17/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyFYNHKAILQRSYDF-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds3

About [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol (PubChem CID 129284023) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
PubChem CID129284023
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol
SMILESCC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C16H22N2O4/c1-16(2)9-12-7-14(18(20)21)13(8-15(12)22-16)17-5-3-11(10-19)4-6-17/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyFYNHKAILQRSYDF-UHFFFAOYSA-N
XLogP2.52
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.52
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

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
CID 129284153
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 129284113
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011
tert-butyl (2R)-2-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 140929453
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol?
The IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol (CID 129284023) is [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol is CC1(C)Cc2cc([N+](=O)[O-])c(N3CCC(CO)CC3)cc2O1.
What is the InChIKey of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol?
The InChIKey is FYNHKAILQRSYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2)9-12-7-14(18(20)21)13(8-15(12)22-16)17-5-3-11(10-19)4-6-17/h7-8,11,19H,3-6,9-10H2,1-2H3.
What are the key properties of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol?
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol has a molecular weight of 306.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 129284023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).