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

C16H22N2O4 — CID 129284153

IUPAC[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
SMILESCC1(CO)CCN(c2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C16H22N2O4/c1-15(2)8-11-6-13(18(20)21)12(7-14(11)22-15)17-5-4-16(3,9-17)10-19/h6-7,19H,4-5,8-10H2,1-3H3
InChIKeyYPPNCLGDNAXMGK-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.52
Rot. Bonds3

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

[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol (PubChem CID 129284153) 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)-3-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
PubChem CID129284153
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol
SMILESCC1(CO)CCN(c2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1
InChIInChI=1S/C16H22N2O4/c1-15(2)8-11-6-13(18(20)21)12(7-14(11)22-15)17-5-4-16(3,9-17)10-19/h6-7,19H,4-5,8-10H2,1-3H3
InChIKeyYPPNCLGDNAXMGK-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)piperidin-4-yl]methanol
CID 129284023
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methylcarbamic acid
CID 129284113
[(3R)-3-methyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 100641457
6-bromo-2,2-dimethyl-5-nitro-3H-1-benzofuran
CID 129284064
[1-(5-amino-2,2-dimethyl-3H-1-benzofuran-6-yl)-4-fluoropiperidin-4-yl]methanol
CID 129284480
[2,2-dimethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-3H-1-benzofuran-5-yl]-methoxy-oxoazanium
CID 166004575
1-fluoro-2-methyl-1-(2-methyl-6-morpholin-4-yl-5-nitro-3H-1-benzofuran-2-yl)propan-2-ol
CID 129284011
[2-methyl-5-nitro-6-[(1S,4S)-5-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3H-1-benzofuran-2-yl]methanol
CID 129283978
2,2-dimethyl-6-pyrrolidin-1-yl-3H-1-benzofuran-5-amine
CID 129298388
2,2-dimethyl-5-nitro-3H-1-benzofuran-7-carboxylic acid
CID 86166269
(3R)-3-[(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)oxy]pyrrolidine
CID 129284143
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol (CID 129284153) is [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol is CC1(CO)CCN(c2cc3c(cc2[N+](=O)[O-])CC(C)(C)O3)C1.
What is the InChIKey of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol?
The InChIKey is YPPNCLGDNAXMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2)8-11-6-13(18(20)21)12(7-14(11)22-15)17-5-4-16(3,9-17)10-19/h6-7,19H,4-5,8-10H2,1-3H3.
What are the key properties of [1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-yl]methanol?
[1-(2,2-dimethyl-5-nitro-3H-1-benzofuran-6-yl)-3-methylpyrrolidin-3-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)-3-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 129284153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).