3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile

C7H10BrNO — CID 12013493

IUPAC3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile
SMILESCOC1(CBr)CC(C#N)C1
InChIInChI=1S/C7H10BrNO/c1-10-7(5-8)2-6(3-7)4-9/h6H,2-3,5H2,1H3
InChIKeyYJDJOGPCCBAVRM-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.70
Rot. Bonds2

About 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile

3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile (PubChem CID 12013493) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile
PubChem CID12013493
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile
SMILESCOC1(CBr)CC(C#N)C1
InChIInChI=1S/C7H10BrNO/c1-10-7(5-8)2-6(3-7)4-9/h6H,2-3,5H2,1H3
InChIKeyYJDJOGPCCBAVRM-UHFFFAOYSA-N
XLogP1.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.70
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

3,3-dimethylcyclobutane-1-carbonitrile;ethane;propane
CID 171511357
1-(bromomethyl)-1-methoxycycloheptane
CID 62113509
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
3-methyl-3-triethylsilyloxycyclobutane-1-carbonitrile
CID 177439553
3-methyl-3-propan-2-ylcyclobutane-1-carbonitrile
CID 162377689
3-amino-3-propan-2-ylcyclobutane-1-carbonitrile
CID 176651005
2-[(2S,6R)-4-methoxy-2,6-dimethyloxan-4-yl]ethanamine
CID 83907096
ethane;3-methylcyclobutane-1-carbonitrile;tungsten
CID 178155727
2-(1-methoxycyclopropyl)ethanamine;hydrochloride
CID 134819042
1-(4-fluoro-2,2,6,6-tetramethylpiperidin-1-yl)peroxy-2,2,6,6-tetramethylpiperidine-4-carbonitrile
CID 87529611
4-(aminomethyl)cyclohexane-1-carbonitrile;ethane
CID 171503832
S-[(3-cyano-1-methylcyclobutyl)methyl] ethanethioate
CID 125471076

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile?
The IUPAC name of 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile (CID 12013493) is 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile?
The canonical SMILES for 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile is COC1(CBr)CC(C#N)C1.
What is the InChIKey of 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile?
The InChIKey is YJDJOGPCCBAVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-10-7(5-8)2-6(3-7)4-9/h6H,2-3,5H2,1H3.
What are the key properties of 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile?
3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile has a molecular weight of 204.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-methoxycyclobutane-1-carbonitrile is sourced from PubChem (CID 12013493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).