5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile

C12H13N3O3 — CID 115349382

IUPAC5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(3-4-12(9)15(17)18)14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,8H2
InChIKeyXDHOELIEYOBMON-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.43
Rot. Bonds3

About 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile

5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile (PubChem CID 115349382) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
PubChem CID115349382
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(3-4-12(9)15(17)18)14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,8H2
InChIKeyXDHOELIEYOBMON-UHFFFAOYSA-N
XLogP1.43
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.43
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

5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613541
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
2-nitro-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzonitrile
CID 103195603
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
CID 171095693

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile (CID 115349382) is 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is XDHOELIEYOBMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-9-6-10(3-4-12(9)15(17)18)14-5-1-2-11(14)8-16/h3-4,6,11,16H,1-2,5,8H2.
What are the key properties of 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile?
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 115349382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).