(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile

C10H14N2 — CID 140886159

IUPAC(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile
SMILES[C-]#[N+]/C(=C(\C#N)C(C)C)C(C)C
InChIInChI=1S/C10H14N2/c1-7(2)9(6-11)10(12-5)8(3)4/h7-8H,1-4H3/b10-9+
InChIKeyJZYLGWSTQINWJW-MDZDMXLPSA-N
MW162.24 g/mol
LogP3.00
Rot. Bonds2

About (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile

(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile (PubChem CID 140886159) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile
PubChem CID140886159
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile
SMILES[C-]#[N+]/C(=C(\C#N)C(C)C)C(C)C
InChIInChI=1S/C10H14N2/c1-7(2)9(6-11)10(12-5)8(3)4/h7-8H,1-4H3/b10-9+
InChIKeyJZYLGWSTQINWJW-MDZDMXLPSA-N
XLogP3.00
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 53.00
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 (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile?
The IUPAC name of (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile (CID 140886159) is (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile.
What is the SMILES notation for (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile?
The canonical SMILES for (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile is [C-]#[N+]/C(=C(\C#N)C(C)C)C(C)C.
What is the InChIKey of (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile?
The InChIKey is JZYLGWSTQINWJW-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H14N2/c1-7(2)9(6-11)10(12-5)8(3)4/h7-8H,1-4H3/b10-9+.
What are the key properties of (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile?
(Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile has a molecular weight of 162.24 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-isocyano-4-methyl-2-propan-2-ylpent-2-enenitrile is sourced from PubChem (CID 140886159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).