4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile

C16H20BrNO — CID 65010301

IUPAC4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C16H20BrNO/c17-12-16(9-3-1-2-4-10-16)13-19-15-7-5-14(11-18)6-8-15/h5-8H,1-4,9-10,12-13H2
InChIKeySVRWDFFTVXGUPA-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.67
Rot. Bonds4

About 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile

4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile (PubChem CID 65010301) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
PubChem CID65010301
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile
SMILESN#Cc1ccc(OCC2(CBr)CCCCCC2)cc1
InChIInChI=1S/C16H20BrNO/c17-12-16(9-3-1-2-4-10-16)13-19-15-7-5-14(11-18)6-8-15/h5-8H,1-4,9-10,12-13H2
InChIKeySVRWDFFTVXGUPA-UHFFFAOYSA-N
XLogP4.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213795
1-[[1-(bromomethyl)cyclohexyl]methoxy]-4-ethylbenzene
CID 65002392
1-(bromomethyl)-1-[(4-ethylphenoxy)methyl]cycloheptane
CID 65010002
[1-[(4-cyanophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65003047
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylsulfanylbenzene
CID 65001091
4-[[1-(bromomethyl)cyclohexyl]methoxy]-1,2-dichlorobenzene
CID 65001796
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-butylbenzene
CID 115492529
4-[[1-(dimethylamino)cyclopentyl]methoxy]benzonitrile
CID 23087108
1-[4-[[1-(bromomethyl)cyclopentyl]methoxy]phenyl]ethanone
CID 65001694
1-[[1-(bromomethyl)cyclopropyl]methoxy]-4-ethoxybenzene
CID 65008315
4-[[1-(bromomethyl)cyclopropyl]methoxy]-3-fluorobenzonitrile
CID 107670340
1-(bromomethyl)-1-[(3-methoxyphenoxy)methyl]cycloheptane
CID 65009956

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile (CID 65010301) is 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile is N#Cc1ccc(OCC2(CBr)CCCCCC2)cc1.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile?
The InChIKey is SVRWDFFTVXGUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-12-16(9-3-1-2-4-10-16)13-19-15-7-5-14(11-18)6-8-15/h5-8H,1-4,9-10,12-13H2.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile?
4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cycloheptyl]methoxy]benzonitrile is sourced from PubChem (CID 65010301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).