5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

C14H15BrN2O — CID 114383024

IUPAC5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESCOCC1=CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H15BrN2O/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(15)8-12(14)9-16/h2-4,8H,5-7,10H2,1H3
InChIKeyOLRCRMRJFQUJMF-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.10
Rot. Bonds3

About 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile

5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (PubChem CID 114383024) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
PubChem CID114383024
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile
SMILESCOCC1=CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C14H15BrN2O/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(15)8-12(14)9-16/h2-4,8H,5-7,10H2,1H3
InChIKeyOLRCRMRJFQUJMF-UHFFFAOYSA-N
XLogP3.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-methylethanamine
CID 114410467
1-[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]-N-ethylethanamine
CID 114410466
(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921334
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carbonitrile
CID 107058535
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
CID 114410201
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carbonitrile
CID 114409974
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-(trifluoromethyl)benzaldehyde
CID 114411167

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile (CID 114383024) is 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is COCC1=CCN(c2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
The InChIKey is OLRCRMRJFQUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-18-10-11-4-6-17(7-5-11)14-3-2-13(15)8-12(14)9-16/h2-4,8H,5-7,10H2,1H3.
What are the key properties of 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile?
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzonitrile is sourced from PubChem (CID 114383024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).