[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol

C13H18N2O4 — CID 102786974

IUPAC[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCOc1cccc(N2CCC(C)C2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9-6-7-14(11(9)8-16)10-4-3-5-12(19-2)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyWSVLGGSIQDETFM-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.81
Rot. Bonds4

About [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol

[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102786974) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
PubChem CID102786974
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
SMILESCOc1cccc(N2CCC(C)C2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9-6-7-14(11(9)8-16)10-4-3-5-12(19-2)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3
InChIKeyWSVLGGSIQDETFM-UHFFFAOYSA-N
XLogP1.81
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol (CID 102786974) is [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol is COc1cccc(N2CCC(C)C2CO)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is WSVLGGSIQDETFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-6-7-14(11(9)8-16)10-4-3-5-12(19-2)13(10)15(17)18/h3-5,9,11,16H,6-8H2,1-2H3.
What are the key properties of [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol?
[1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxy-2-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).