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

C15H22N2O4 — CID 115966599

IUPAC1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
SMILESCCCOc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-6-21-15-8-13(7-14(9-15)17(19)20)16-5-4-12(10-16)11(2)18/h7-9,11-12,18H,3-6,10H2,1-2H3
InChIKeyQOJIGBRJIQRXBG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.59
Rot. Bonds6

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

1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol (PubChem CID 115966599) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
PubChem CID115966599
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
SMILESCCCOc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-3-6-21-15-8-13(7-14(9-15)17(19)20)16-5-4-12(10-16)11(2)18/h7-9,11-12,18H,3-6,10H2,1-2H3
InChIKeyQOJIGBRJIQRXBG-UHFFFAOYSA-N
XLogP2.59
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.59
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-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627930
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
[1-(3-nitro-5-propoxyphenyl)piperidin-3-yl]methanamine
CID 80744262
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
[1-(3-nitro-5-propoxyphenyl)pyrrolidin-2-yl]methanol
CID 80743982
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-ol
CID 114680943
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-amine
CID 80743265
1-(3-ethoxy-5-nitrophenyl)azetidine-3-carboxylic acid
CID 80737855
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776
4-(3-nitro-5-propoxyanilino)pentan-1-ol
CID 80724212
[3-nitro-5-(3-propan-2-ylpyrrolidin-1-yl)phenyl]hydrazine
CID 113419535

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol (CID 115966599) is 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol is CCCOc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is QOJIGBRJIQRXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-6-21-15-8-13(7-14(9-15)17(19)20)16-5-4-12(10-16)11(2)18/h7-9,11-12,18H,3-6,10H2,1-2H3.
What are the key properties of 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol?
1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 115966599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).