[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol

C14H18N2O3 — CID 133437724

IUPAC[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
SMILESC=CC1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-2-11-5-7-15(8-6-11)14-9-12(10-17)3-4-13(14)16(18)19/h2-4,9,11,17H,1,5-8,10H2
InChIKeyDCWLWMXRDIIZSC-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.49
Rot. Bonds4

About [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol

[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol (PubChem CID 133437724) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
PubChem CID133437724
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
SMILESC=CC1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-2-11-5-7-15(8-6-11)14-9-12(10-17)3-4-13(14)16(18)19/h2-4,9,11,17H,1,5-8,10H2
InChIKeyDCWLWMXRDIIZSC-UHFFFAOYSA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
CID 133437985
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol?
The IUPAC name of [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol (CID 133437724) is [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol.
What is the SMILES notation for [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol?
The canonical SMILES for [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol is C=CC1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol?
The InChIKey is DCWLWMXRDIIZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-11-5-7-15(8-6-11)14-9-12(10-17)3-4-13(14)16(18)19/h2-4,9,11,17H,1,5-8,10H2.
What are the key properties of [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol?
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol has a molecular weight of 262.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol is sourced from PubChem (CID 133437724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).