(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile

C16H19N4O2+ — CID 135625211

IUPAC(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCOCC1
InChIInChI=1S/C16H18N4O2/c1-11(20-6-8-22-9-7-20)15(21)12(10-17)16-18-13-4-2-3-5-14(13)19-16/h2-5,11,21H,6-9H2,1H3,(H,18,19)/p+1/b15-12-/t11-/m0/s1
InChIKeyFKCDEGPDPIULEF-HTEPKEGRSA-O
MW299.35 g/mol
LogP0.66
Rot. Bonds3

About (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile

(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile (PubChem CID 135625211) has the molecular formula C16H19N4O2+ and a molecular weight of 299.35 g/mol. Its IUPAC name is (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile.

Molecular Properties

Compound Name(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
PubChem CID135625211
Molecular FormulaC16H19N4O2+
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile
SMILESC[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCOCC1
InChIInChI=1S/C16H18N4O2/c1-11(20-6-8-22-9-7-20)15(21)12(10-17)16-18-13-4-2-3-5-14(13)19-16/h2-5,11,21H,6-9H2,1H3,(H,18,19)/p+1/b15-12-/t11-/m0/s1
InChIKeyFKCDEGPDPIULEF-HTEPKEGRSA-O
XLogP0.66
TPSA86.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571742
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571893
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-hydroxypent-2-enenitrile
CID 135571567
(Z,4R)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-(4-methylpiperidin-1-yl)pent-2-enenitrile
CID 135556541
(Z,4S)-4-(4-acetylpiperazin-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135625217
2-(1H-benzimidazol-2-yl)-4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137122983
2-(1H-benzimidazol-2-yl)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 137107148
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
(E)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-phenyl-4-phenylsulfanylbut-2-enenitrile
CID 137220418
(Z,4S)-2-(1H-benzimidazol-2-yl)-4-[4-(2-chlorophenyl)piperazin-1-yl]-3-hydroxypent-2-enenitrile
CID 135779678
(Z,4R)-2-(1H-benzimidazol-2-yl)-4-(2,5-dichlorophenoxy)-3-hydroxypent-2-enenitrile
CID 135725399
(Z,4S)-4-[4-(4-acetylphenyl)piperazin-1-yl]-2-(1H-benzimidazol-2-yl)-3-hydroxypent-2-enenitrile
CID 135779747

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile?
The IUPAC name of (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile (CID 135625211) is (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile.
What is the SMILES notation for (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile?
The canonical SMILES for (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile is C[C@@H](/C(O)=C(\C#N)c1nc2ccccc2[nH]1)[NH+]1CCOCC1.
What is the InChIKey of (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile?
The InChIKey is FKCDEGPDPIULEF-HTEPKEGRSA-O. The full InChI is InChI=1S/C16H18N4O2/c1-11(20-6-8-22-9-7-20)15(21)12(10-17)16-18-13-4-2-3-5-14(13)19-16/h2-5,11,21H,6-9H2,1H3,(H,18,19)/p+1/b15-12-/t11-/m0/s1.
What are the key properties of (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile?
(Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile has a molecular weight of 299.35 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-2-(1H-benzimidazol-2-yl)-3-hydroxy-4-morpholin-4-ium-4-ylpent-2-enenitrile is sourced from PubChem (CID 135625211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).