3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile

C16H16N4O — CID 123224813

IUPAC3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=Cc1ccc(C2CCN(C=NO)CC2)cc1
InChIInChI=1S/C16H16N4O/c1-18-16(11-17)10-13-2-4-14(5-3-13)15-6-8-20(9-7-15)12-19-21/h2-5,10,12,15,21H,6-9H2
InChIKeyCKRPNLICFDCKBX-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.07
Rot. Bonds3

About 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile

3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile (PubChem CID 123224813) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile
PubChem CID123224813
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]C(C#N)=Cc1ccc(C2CCN(C=NO)CC2)cc1
InChIInChI=1S/C16H16N4O/c1-18-16(11-17)10-13-2-4-14(5-3-13)15-6-8-20(9-7-15)12-19-21/h2-5,10,12,15,21H,6-9H2
InChIKeyCKRPNLICFDCKBX-UHFFFAOYSA-N
XLogP3.07
TPSA63.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile
CID 58250810
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
CID 169275668
tert-butyl 3-[4-(2-cyano-2-isocyanoethenyl)phenoxy]pyrrolidine-1-carboxylate
CID 123239038
2-[4-[bis[4-(4-fluorophenyl)piperidin-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 21018127
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
CID 23399237
(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123387525
(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
CID 20611786
(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123947445
(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611708
(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140815733
(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
CID 140913430

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile (CID 123224813) is 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]C(C#N)=Cc1ccc(C2CCN(C=NO)CC2)cc1.
What is the InChIKey of 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile?
The InChIKey is CKRPNLICFDCKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-18-16(11-17)10-13-2-4-14(5-3-13)15-6-8-20(9-7-15)12-19-21/h2-5,10,12,15,21H,6-9H2.
What are the key properties of 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile?
3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile has a molecular weight of 280.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(hydroxyiminomethyl)piperidin-4-yl]phenyl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123224813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).