1-bromocycloheptane-1-carbonitrile

C8H12BrN — CID 83086102

IUPAC1-bromocycloheptane-1-carbonitrile
SMILESN#CC1(Br)CCCCCC1
InChIInChI=1S/C8H12BrN/c9-8(7-10)5-3-1-2-4-6-8/h1-6H2
InChIKeyAYMABBMIZQUNMZ-UHFFFAOYSA-N
MW202.09 g/mol
LogP3.00
Rot. Bonds

About 1-bromocycloheptane-1-carbonitrile

1-bromocycloheptane-1-carbonitrile (PubChem CID 83086102) has the molecular formula C8H12BrN and a molecular weight of 202.09 g/mol. Its IUPAC name is 1-bromocycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-bromocycloheptane-1-carbonitrile
PubChem CID83086102
Molecular FormulaC8H12BrN
Molecular Weight202.09 g/mol
Exact Mass201.02
IUPAC Name1-bromocycloheptane-1-carbonitrile
SMILESN#CC1(Br)CCCCCC1
InChIInChI=1S/C8H12BrN/c9-8(7-10)5-3-1-2-4-6-8/h1-6H2
InChIKeyAYMABBMIZQUNMZ-UHFFFAOYSA-N
XLogP3.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.09
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromocyclooctane-1-carbonitrile
CID 83086716
1-bromo-1-ethynylcyclohexane
CID 12617762
4-bromospiro[4.4]nonane-4-carbonitrile
CID 130655931
1-hydroxycyclohexane-1-carbonitrile;methane
CID 164543008
1-bromo-1-(1-bromocyclopentyl)cycloheptane
CID 10087590
1-methoxycycloheptane-1-carbonitrile
CID 15495961
1-(dimethylamino)cyclooctane-1-carbonitrile
CID 43802603
1-silyloxycyclohexane-1-carbonitrile
CID 154461670
1-(1-hydroxycycloheptyl)cyclopentane-1-carbonitrile
CID 79129448
1-bromo-2-methylspiro[2.14]heptadecane-2-carbonitrile
CID 86235508
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
4-bromo-2,2-dimethyloxane-4-carbonitrile
CID 83086923

Frequently Asked Questions

What is the IUPAC name of 1-bromocycloheptane-1-carbonitrile?
The IUPAC name of 1-bromocycloheptane-1-carbonitrile (CID 83086102) is 1-bromocycloheptane-1-carbonitrile.
What is the SMILES notation for 1-bromocycloheptane-1-carbonitrile?
The canonical SMILES for 1-bromocycloheptane-1-carbonitrile is N#CC1(Br)CCCCCC1.
What is the InChIKey of 1-bromocycloheptane-1-carbonitrile?
The InChIKey is AYMABBMIZQUNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN/c9-8(7-10)5-3-1-2-4-6-8/h1-6H2.
What are the key properties of 1-bromocycloheptane-1-carbonitrile?
1-bromocycloheptane-1-carbonitrile has a molecular weight of 202.09 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocycloheptane-1-carbonitrile is sourced from PubChem (CID 83086102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).