2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile

C12H12BrN3 — CID 107079200

IUPAC2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
SMILESCc1cc(N(CC#N)CC#N)ccc1CBr
InChIInChI=1S/C12H12BrN3/c1-10-8-12(3-2-11(10)9-13)16(6-4-14)7-5-15/h2-3,8H,6-7,9H2,1H3
InChIKeyRAYSBQPXLKQXJB-UHFFFAOYSA-N
MW278.15 g/mol
LogP2.74
Rot. Bonds4

About 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile

2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile (PubChem CID 107079200) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
PubChem CID107079200
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile
SMILESCc1cc(N(CC#N)CC#N)ccc1CBr
InChIInChI=1S/C12H12BrN3/c1-10-8-12(3-2-11(10)9-13)16(6-4-14)7-5-15/h2-3,8H,6-7,9H2,1H3
InChIKeyRAYSBQPXLKQXJB-UHFFFAOYSA-N
XLogP2.74
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile (CID 107079200) is 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile is Cc1cc(N(CC#N)CC#N)ccc1CBr.
What is the InChIKey of 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile?
The InChIKey is RAYSBQPXLKQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3/c1-10-8-12(3-2-11(10)9-13)16(6-4-14)7-5-15/h2-3,8H,6-7,9H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile?
2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile has a molecular weight of 278.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-N-(cyanomethyl)-3-methylanilino]acetonitrile is sourced from PubChem (CID 107079200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).