2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile

C8H7BrN2 — CID 118993108

IUPAC2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
SMILESCc1c(CC#N)ccnc1Br
InChIInChI=1S/C8H7BrN2/c1-6-7(2-4-10)3-5-11-8(6)9/h3,5H,2H2,1H3
InChIKeyITDQSEUGCITCKF-UHFFFAOYSA-N
MW211.06 g/mol
LogP2.22
Rot. Bonds1

About 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile

2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile (PubChem CID 118993108) has the molecular formula C8H7BrN2 and a molecular weight of 211.06 g/mol. Its IUPAC name is 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
PubChem CID118993108
Molecular FormulaC8H7BrN2
Molecular Weight211.06 g/mol
Exact Mass209.98
IUPAC Name2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
SMILESCc1c(CC#N)ccnc1Br
InChIInChI=1S/C8H7BrN2/c1-6-7(2-4-10)3-5-11-8(6)9/h3,5H,2H2,1H3
InChIKeyITDQSEUGCITCKF-UHFFFAOYSA-N
XLogP2.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.06
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile?
The IUPAC name of 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile (CID 118993108) is 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile is Cc1c(CC#N)ccnc1Br.
What is the InChIKey of 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile?
The InChIKey is ITDQSEUGCITCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2/c1-6-7(2-4-10)3-5-11-8(6)9/h3,5H,2H2,1H3.
What are the key properties of 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile?
2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile has a molecular weight of 211.06 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile is sourced from PubChem (CID 118993108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).