2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile

C13H14FN3O3 — CID 171095693

IUPAC2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(N2CCCC[C@@H]2CO)c1F
InChIInChI=1S/C13H14FN3O3/c14-13-10(7-15)11(17(19)20)4-5-12(13)16-6-2-1-3-9(16)8-18/h4-5,9,18H,1-3,6,8H2/t9-/m1/s1
InChIKeyWANKPWJVDWOYAP-SECBINFHSA-N
MW279.27 g/mol
LogP1.96
Rot. Bonds3

About 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile

2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile (PubChem CID 171095693) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
PubChem CID171095693
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile
SMILESN#Cc1c([N+](=O)[O-])ccc(N2CCCC[C@@H]2CO)c1F
InChIInChI=1S/C13H14FN3O3/c14-13-10(7-15)11(17(19)20)4-5-12(13)16-6-2-1-3-9(16)8-18/h4-5,9,18H,1-3,6,8H2/t9-/m1/s1
InChIKeyWANKPWJVDWOYAP-SECBINFHSA-N
XLogP1.96
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.96
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

3-[2-(hydroxymethyl)azepan-1-yl]-4-nitrobenzonitrile
CID 116636869
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
2-fluoro-4-[2-(3-hydroxypropyl)piperidin-1-yl]-5-nitrobenzonitrile
CID 163219894
1-[2-[2-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873749
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile?
The IUPAC name of 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile (CID 171095693) is 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile.
What is the SMILES notation for 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile?
The canonical SMILES for 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile is N#Cc1c([N+](=O)[O-])ccc(N2CCCC[C@@H]2CO)c1F.
What is the InChIKey of 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile?
The InChIKey is WANKPWJVDWOYAP-SECBINFHSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-13-10(7-15)11(17(19)20)4-5-12(13)16-6-2-1-3-9(16)8-18/h4-5,9,18H,1-3,6,8H2/t9-/m1/s1.
What are the key properties of 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile?
2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile has a molecular weight of 279.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-6-nitrobenzonitrile is sourced from PubChem (CID 171095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).