3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile

C14H11BrN2O2 — CID 103893874

IUPAC3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1ccc(Br)nc1
InChIInChI=1S/C14H11BrN2O2/c1-18-13-4-2-10(7-16)6-11(13)9-19-12-3-5-14(15)17-8-12/h2-6,8H,9H2,1H3
InChIKeyLPQIRAPOKAFJOY-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.30
Rot. Bonds4

About 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile

3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile (PubChem CID 103893874) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
PubChem CID103893874
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1COc1ccc(Br)nc1
InChIInChI=1S/C14H11BrN2O2/c1-18-13-4-2-10(7-16)6-11(13)9-19-12-3-5-14(15)17-8-12/h2-6,8H,9H2,1H3
InChIKeyLPQIRAPOKAFJOY-UHFFFAOYSA-N
XLogP3.30
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 107283826
3-[(5-bromo-2,3-difluorophenoxy)methyl]-4-methoxybenzonitrile
CID 107098307
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-[(6-bromo-3-pyridinyl)oxymethyl]-5-fluorobenzonitrile
CID 107396789
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623
3-[(5-amino-2-methoxyphenyl)methoxy]benzonitrile
CID 43247211
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(5-bromo-2-methoxyphenyl)methoxy]phenol
CID 54971308
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile (CID 103893874) is 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1COc1ccc(Br)nc1.
What is the InChIKey of 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile?
The InChIKey is LPQIRAPOKAFJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-13-4-2-10(7-16)6-11(13)9-19-12-3-5-14(15)17-8-12/h2-6,8H,9H2,1H3.
What are the key properties of 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile?
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile has a molecular weight of 319.16 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile is sourced from PubChem (CID 103893874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).