5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile

C13H15BrN2O2 — CID 104705560

IUPAC5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
SMILESCOC1(CNc2ccc(Br)cc2C#N)CCOC1
InChIInChI=1S/C13H15BrN2O2/c1-17-13(4-5-18-9-13)8-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyWKGIHLNAQVGHBO-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.54
Rot. Bonds4

About 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile

5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile (PubChem CID 104705560) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
PubChem CID104705560
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
SMILESCOC1(CNc2ccc(Br)cc2C#N)CCOC1
InChIInChI=1S/C13H15BrN2O2/c1-17-13(4-5-18-9-13)8-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyWKGIHLNAQVGHBO-UHFFFAOYSA-N
XLogP2.54
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 104705584
4-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 114903512
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 104762729
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
2-cyano-N-[(3-methoxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104705980
5-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104706001
2-[(3-methoxyoxolan-3-yl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 104705673
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
7-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 104762658

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile (CID 104705560) is 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile is COC1(CNc2ccc(Br)cc2C#N)CCOC1.
What is the InChIKey of 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile?
The InChIKey is WKGIHLNAQVGHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-17-13(4-5-18-9-13)8-16-12-3-2-11(14)6-10(12)7-15/h2-3,6,16H,4-5,8-9H2,1H3.
What are the key properties of 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile?
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile has a molecular weight of 311.18 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 104705560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).