2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile

C9H7N3 — CID 159777351

IUPAC2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile
SMILES[C-]#[N+]C(C#N)c1ccc(C)cn1
InChIInChI=1S/C9H7N3/c1-7-3-4-8(12-6-7)9(5-10)11-2/h3-4,6,9H,1H3
InChIKeyKRHOZOUNXHQRQJ-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.87
Rot. Bonds1

About 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile

2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile (PubChem CID 159777351) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile
PubChem CID159777351
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile
SMILES[C-]#[N+]C(C#N)c1ccc(C)cn1
InChIInChI=1S/C9H7N3/c1-7-3-4-8(12-6-7)9(5-10)11-2/h3-4,6,9H,1H3
InChIKeyKRHOZOUNXHQRQJ-UHFFFAOYSA-N
XLogP1.87
TPSA41.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methyl-2-propan-2-ylpyridine
CID 178109062
3,4-dihydroxy-4-(5-methyl-2-pyridinyl)butanenitrile
CID 171900457
2-(1-fluoroethyl)-5-methylpyridine
CID 126491448
1-(5-methyl-2-pyridinyl)ethanamine;hydrochloride
CID 127263938
2-(5-methyl-2-pyridinyl)propanamide
CID 67185954
2-[2,2-bis(4-methylphenyl)-1-(5-methyl-2-pyridinyl)ethyl]-5-methylpyridine
CID 101454963
1-[hydroxy-(5-methyl-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
CID 81319128
2-[(5-methyl-2-pyridinyl)sulfanyl]propanenitrile
CID 130890268
ethane;5-methylpyridine-2-carbonitrile
CID 143546182
2-(5-amino-2-pyridinyl)-2-(4-methylphenyl)acetonitrile
CID 82080462
5-methyl-2-pentan-2-ylpyridine
CID 121401028
(2S)-2-bromo-2-(5-methyl-2-pyridinyl)acetaldehyde
CID 146197547

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile?
The IUPAC name of 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile (CID 159777351) is 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile.
What is the SMILES notation for 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile?
The canonical SMILES for 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile is [C-]#[N+]C(C#N)c1ccc(C)cn1.
What is the InChIKey of 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile?
The InChIKey is KRHOZOUNXHQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-7-3-4-8(12-6-7)9(5-10)11-2/h3-4,6,9H,1H3.
What are the key properties of 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile?
2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile has a molecular weight of 157.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-(5-methyl-2-pyridinyl)acetonitrile is sourced from PubChem (CID 159777351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).