6-bromo-5-ethyl-4H-azepine-2-carbonitrile

C9H9BrN2 — CID 123859954

IUPAC6-bromo-5-ethyl-4H-azepine-2-carbonitrile
SMILESCCC1=C(Br)C=NC(C#N)=CC1
InChIInChI=1S/C9H9BrN2/c1-2-7-3-4-8(5-11)12-6-9(7)10/h4,6H,2-3H2,1H3
InChIKeyBSRGVFNKADPVHH-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.93
Rot. Bonds1

About 6-bromo-5-ethyl-4H-azepine-2-carbonitrile

6-bromo-5-ethyl-4H-azepine-2-carbonitrile (PubChem CID 123859954) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 6-bromo-5-ethyl-4H-azepine-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-5-ethyl-4H-azepine-2-carbonitrile
PubChem CID123859954
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name6-bromo-5-ethyl-4H-azepine-2-carbonitrile
SMILESCCC1=C(Br)C=NC(C#N)=CC1
InChIInChI=1S/C9H9BrN2/c1-2-7-3-4-8(5-11)12-6-9(7)10/h4,6H,2-3H2,1H3
InChIKeyBSRGVFNKADPVHH-UHFFFAOYSA-N
XLogP2.93
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Related Compounds

(2E,6E)-7-bromo-3-methyl-4,5-dihydroazocine-2-carbonitrile
CID 118030462
3,6-diethyl-4H-azepine-2-carbonitrile
CID 123922072
5-methyl-4H-azepine-2-carbonitrile
CID 146875642

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-ethyl-4H-azepine-2-carbonitrile?
The IUPAC name of 6-bromo-5-ethyl-4H-azepine-2-carbonitrile (CID 123859954) is 6-bromo-5-ethyl-4H-azepine-2-carbonitrile.
What is the SMILES notation for 6-bromo-5-ethyl-4H-azepine-2-carbonitrile?
The canonical SMILES for 6-bromo-5-ethyl-4H-azepine-2-carbonitrile is CCC1=C(Br)C=NC(C#N)=CC1.
What is the InChIKey of 6-bromo-5-ethyl-4H-azepine-2-carbonitrile?
The InChIKey is BSRGVFNKADPVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-2-7-3-4-8(5-11)12-6-9(7)10/h4,6H,2-3H2,1H3.
What are the key properties of 6-bromo-5-ethyl-4H-azepine-2-carbonitrile?
6-bromo-5-ethyl-4H-azepine-2-carbonitrile has a molecular weight of 225.09 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-ethyl-4H-azepine-2-carbonitrile is sourced from PubChem (CID 123859954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).