2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol

C12H15ClN2O3 — CID 114799159

IUPAC2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(CCO)C1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-6-4-9(8-14)5-7-16/h1-3,9,16H,4-8H2
InChIKeySIDKFZYEZDHRAQ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol

2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 114799159) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
PubChem CID114799159
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N1CCC(CCO)C1
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-6-4-9(8-14)5-7-16/h1-3,9,16H,4-8H2
InChIKeySIDKFZYEZDHRAQ-UHFFFAOYSA-N
XLogP2.46
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
CID 104839124
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 114271952
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 114798182
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
2-[1-[3-chloro-2-(hydroxymethyl)phenyl]piperidin-3-yl]ethanol
CID 107227924
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol (CID 114799159) is 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol is O=[N+]([O-])c1c(Cl)cccc1N1CCC(CCO)C1.
What is the InChIKey of 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is SIDKFZYEZDHRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-2-1-3-11(12(10)15(17)18)14-6-4-9(8-14)5-7-16/h1-3,9,16H,4-8H2.
What are the key properties of 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol?
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 270.72 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114799159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).