[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol

C14H20N2O4 — CID 80743982

IUPAC[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
SMILESCCCOc1cc(N2CCCC2CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-6-20-14-8-12(7-13(9-14)16(18)19)15-5-3-4-11(15)10-17/h7-9,11,17H,2-6,10H2,1H3
InChIKeyNDMIRQZSUOLQHY-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.34
Rot. Bonds6

About [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol

[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol (PubChem CID 80743982) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
PubChem CID80743982
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
SMILESCCCOc1cc(N2CCCC2CO)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-2-6-20-14-8-12(7-13(9-14)16(18)19)15-5-3-4-11(15)10-17/h7-9,11,17H,2-6,10H2,1H3
InChIKeyNDMIRQZSUOLQHY-UHFFFAOYSA-N
XLogP2.34
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.34
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-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol (CID 80743982) is [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol is CCCOc1cc(N2CCCC2CO)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol?
The InChIKey is NDMIRQZSUOLQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-6-20-14-8-12(7-13(9-14)16(18)19)15-5-3-4-11(15)10-17/h7-9,11,17H,2-6,10H2,1H3.
What are the key properties of [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol?
[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol has a molecular weight of 280.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 80743982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).