1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol

C13H18N2O3 — CID 112627908

IUPAC1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(C(C)O)C1
InChIInChI=1S/C13H18N2O3/c1-9-4-3-5-12(15(17)18)13(9)14-7-6-11(8-14)10(2)16/h3-5,10-11,16H,6-8H2,1-2H3
InChIKeyWUMLTDVOFKMIMM-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.11
Rot. Bonds3

About 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol

1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 112627908) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
PubChem CID112627908
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cccc([N+](=O)[O-])c1N1CCC(C(C)O)C1
InChIInChI=1S/C13H18N2O3/c1-9-4-3-5-12(15(17)18)13(9)14-7-6-11(8-14)10(2)16/h3-5,10-11,16H,6-8H2,1-2H3
InChIKeyWUMLTDVOFKMIMM-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.11
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

3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
1-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]ethanamine
CID 115553962
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[1-(6-amino-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112627940
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
CID 133444494
1-[1-(2-amino-6-methylphenyl)piperidin-4-yl]ethanol
CID 106835317

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol (CID 112627908) is 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol is Cc1cccc([N+](=O)[O-])c1N1CCC(C(C)O)C1.
What is the InChIKey of 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is WUMLTDVOFKMIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-3-5-12(15(17)18)13(9)14-7-6-11(8-14)10(2)16/h3-5,10-11,16H,6-8H2,1-2H3.
What are the key properties of 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol?
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 250.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 112627908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).