[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol

C12H16N2O4 — CID 61411135

IUPAC[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1N1CCCC1CO
InChIInChI=1S/C12H16N2O4/c15-7-9-3-4-11(12(6-9)14(17)18)13-5-1-2-10(13)8-16/h3-4,6,10,15-16H,1-2,5,7-8H2
InChIKeyOJKOMPKNJONRFY-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.05
Rot. Bonds4

About [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol

[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol (PubChem CID 61411135) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
PubChem CID61411135
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1N1CCCC1CO
InChIInChI=1S/C12H16N2O4/c15-7-9-3-4-11(12(6-9)14(17)18)13-5-1-2-10(13)8-16/h3-4,6,10,15-16H,1-2,5,7-8H2
InChIKeyOJKOMPKNJONRFY-UHFFFAOYSA-N
XLogP1.05
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71145347
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918

Frequently Asked Questions

What is the IUPAC name of [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol (CID 61411135) is [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol is O=[N+]([O-])c1cc(CO)ccc1N1CCCC1CO.
What is the InChIKey of [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol?
The InChIKey is OJKOMPKNJONRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-7-9-3-4-11(12(6-9)14(17)18)13-5-1-2-10(13)8-16/h3-4,6,10,15-16H,1-2,5,7-8H2.
What are the key properties of [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol?
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol has a molecular weight of 252.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 61411135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).