[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol

C13H18N2O3 — CID 79189014

IUPAC[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2CO)CC1C
InChIInChI=1S/C13H18N2O3/c1-9-6-14(7-10(9)2)13-4-3-12(15(17)18)5-11(13)8-16/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyFHYRMUJTKGJUNE-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.18
Rot. Bonds3

About [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol

[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol (PubChem CID 79189014) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
PubChem CID79189014
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2CO)CC1C
InChIInChI=1S/C13H18N2O3/c1-9-6-14(7-10(9)2)13-4-3-12(15(17)18)5-11(13)8-16/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyFHYRMUJTKGJUNE-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
(5-nitro-2-pyrrol-1-ylphenyl)methanol
CID 44614021
tert-butyl (2R)-4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methoxypiperazine-1-carboxylate
CID 174811863
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol (CID 79189014) is [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol is CC1CN(c2ccc([N+](=O)[O-])cc2CO)CC1C.
What is the InChIKey of [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol?
The InChIKey is FHYRMUJTKGJUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-6-14(7-10(9)2)13-4-3-12(15(17)18)5-11(13)8-16/h3-5,9-10,16H,6-8H2,1-2H3.
What are the key properties of [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol?
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol has a molecular weight of 250.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 79189014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).