(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile

C16H16N4O — CID 58250810

IUPAC(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(C2CCN(CN=O)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/h2-5,10,15H,6-9,12H2/b16-10-
InChIKeyRBRNIWOWKNAKQK-YBEGLDIGSA-N
MW280.33 g/mol
LogP3.37
Rot. Bonds4

About (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile

(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile (PubChem CID 58250810) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile
PubChem CID58250810
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(C2CCN(CN=O)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/h2-5,10,15H,6-9,12H2/b16-10-
InChIKeyRBRNIWOWKNAKQK-YBEGLDIGSA-N
XLogP3.37
TPSA60.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile (CID 58250810) is (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(C2CCN(CN=O)CC2)cc1.
What is the InChIKey of (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile?
The InChIKey is RBRNIWOWKNAKQK-YBEGLDIGSA-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/h2-5,10,15H,6-9,12H2/b16-10-.
What are the key properties of (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile?
(Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile has a molecular weight of 280.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[4-[1-(nitrosomethyl)piperidin-4-yl]phenyl]prop-2-enenitrile is sourced from PubChem (CID 58250810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).