4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile

C17H19N5O3 — CID 133384561

IUPAC4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile
SMILESCn1ccnc1C(O)C1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N5O3/c1-20-8-6-19-17(20)16(23)13-3-2-7-21(11-13)14-5-4-12(10-18)9-15(14)22(24)25/h4-6,8-9,13,16,23H,2-3,7,11H2,1H3
InChIKeyYMZKVUYLEQZIQL-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.15
Rot. Bonds4

About 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile

4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile (PubChem CID 133384561) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile
PubChem CID133384561
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile
SMILESCn1ccnc1C(O)C1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H19N5O3/c1-20-8-6-19-17(20)16(23)13-3-2-7-21(11-13)14-5-4-12(10-18)9-15(14)22(24)25/h4-6,8-9,13,16,23H,2-3,7,11H2,1H3
InChIKeyYMZKVUYLEQZIQL-UHFFFAOYSA-N
XLogP2.15
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1-methylimidazol-2-yl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 133384407
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
(1-methylimidazol-2-yl)-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133395692
(1-methylimidazol-2-yl)-(1-pyridin-2-ylpiperidin-3-yl)methanol
CID 133384569
[1-(6-chloroquinolin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384540
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
(1-methylimidazol-2-yl)-[1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 133384388
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
[1-(2,6-ditert-butylpyrimidin-4-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384520
(1-methylimidazol-2-yl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]methanol
CID 133395983

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile (CID 133384561) is 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile is Cn1ccnc1C(O)C1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is YMZKVUYLEQZIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-20-8-6-19-17(20)16(23)13-3-2-7-21(11-13)14-5-4-12(10-18)9-15(14)22(24)25/h4-6,8-9,13,16,23H,2-3,7,11H2,1H3.
What are the key properties of 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile?
4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 341.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 133384561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).