(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile

C9H9BrN2 — CID 118030462

IUPAC(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile
SMILESC/C1=C(C#N)/N=C\C(Br)=C/CC1
InChIInChI=1S/C9H9BrN2/c1-7-3-2-4-8(10)6-12-9(7)5-11/h4,6H,2-3H2,1H3/b8-4+,9-7-,12-6-
InChIKeyRXAKSQHZHFIVRK-YUTTUKGNSA-N
MW225.09 g/mol
LogP2.93
Rot. Bonds

About (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile

(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile (PubChem CID 118030462) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile.

Molecular Properties

Compound Name(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile
PubChem CID118030462
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile
SMILESC/C1=C(C#N)/N=C\C(Br)=C/CC1
InChIInChI=1S/C9H9BrN2/c1-7-3-2-4-8(10)6-12-9(7)5-11/h4,6H,2-3H2,1H3/b8-4+,9-7-,12-6-
InChIKeyRXAKSQHZHFIVRK-YUTTUKGNSA-N
XLogP2.93
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile?
The IUPAC name of (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile (CID 118030462) is (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile.
What is the SMILES notation for (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile?
The canonical SMILES for (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile is C/C1=C(C#N)/N=C\C(Br)=C/CC1.
What is the InChIKey of (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile?
The InChIKey is RXAKSQHZHFIVRK-YUTTUKGNSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-7-3-2-4-8(10)6-12-9(7)5-11/h4,6H,2-3H2,1H3/b8-4+,9-7-,12-6-.
What are the key properties of (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile?
(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile is sourced from PubChem (CID 118030462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).