(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile

C20H12N2 — CID 59642300

IUPAC(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12N2/c1-22-19(14-21)20(16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13H/b20-19+
InChIKeyKXPYQRGUDPQBDH-FMQUCBEESA-N
MW280.33 g/mol
LogP5.04
Rot. Bonds2

About (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile

(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile (PubChem CID 59642300) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
PubChem CID59642300
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C(\c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C20H12N2/c1-22-19(14-21)20(16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13H/b20-19+
InChIKeyKXPYQRGUDPQBDH-FMQUCBEESA-N
XLogP5.04
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile (CID 59642300) is (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile is [C-]#[N+]/C(C#N)=C(\c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile?
The InChIKey is KXPYQRGUDPQBDH-FMQUCBEESA-N. The full InChI is InChI=1S/C20H12N2/c1-22-19(14-21)20(16-8-3-2-4-9-16)18-12-11-15-7-5-6-10-17(15)13-18/h2-13H/b20-19+.
What are the key properties of (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile?
(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile has a molecular weight of 280.33 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile is sourced from PubChem (CID 59642300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).