1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol

C13H18N2O4 — CID 112627930

IUPAC1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCOc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(16)10-3-4-14(8-10)11-5-12(15(17)18)7-13(6-11)19-2/h5-7,9-10,16H,3-4,8H2,1-2H3
InChIKeyJNOYCZYUYDLLTH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.81
Rot. Bonds4

About 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol

1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 112627930) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
PubChem CID112627930
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCOc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9(16)10-3-4-14(8-10)11-5-12(15(17)18)7-13(6-11)19-2/h5-7,9-10,16H,3-4,8H2,1-2H3
InChIKeyJNOYCZYUYDLLTH-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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Related Compounds

1-[1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-yl]ethanol
CID 115966599
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-ol
CID 114680943
1-[1-(3-ethoxy-5-nitrophenyl)piperidin-4-yl]ethanamine
CID 80744489
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)piperidin-4-amine
CID 80743265
1-[1-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
(3S)-1-(3-nitro-5-propoxyphenyl)pyrrolidin-3-ol
CID 104892885
3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111
[3-nitro-5-(3-propan-2-ylpyrrolidin-1-yl)phenyl]hydrazine
CID 113419535
(3aR,7aS)-2-(3-methoxy-5-nitrophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 80744254
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol (CID 112627930) is 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol is COc1cc(N2CCC(C(C)O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is JNOYCZYUYDLLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(16)10-3-4-14(8-10)11-5-12(15(17)18)7-13(6-11)19-2/h5-7,9-10,16H,3-4,8H2,1-2H3.
What are the key properties of 1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol?
1-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol 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-[1-(3-methoxy-5-nitrophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112627930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).