2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile

C10H10BrNO2 — CID 43471913

IUPAC2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(CBr)c1OCC#N
InChIInChI=1S/C10H10BrNO2/c1-13-9-4-2-3-8(7-11)10(9)14-6-5-12/h2-4H,6-7H2,1H3
InChIKeyRCBGXCHKIQTIPM-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.49
Rot. Bonds4

About 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile

2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile (PubChem CID 43471913) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
PubChem CID43471913
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(CBr)c1OCC#N
InChIInChI=1S/C10H10BrNO2/c1-13-9-4-2-3-8(7-11)10(9)14-6-5-12/h2-4H,6-7H2,1H3
InChIKeyRCBGXCHKIQTIPM-UHFFFAOYSA-N
XLogP2.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)-6-ethoxyphenoxy]acetonitrile
CID 43366835
2-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889954
2-[2-bromo-6-(bromomethyl)phenoxy]acetonitrile
CID 61392074
2-[2-(bromomethyl)-6-tert-butylphenoxy]acetonitrile
CID 22241375
1-(bromomethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 60926789
1-(bromomethyl)-3-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54957915
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
CID 43516832
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
1-(bromomethyl)-2-[2-(4-bromophenoxy)ethoxy]-3-methoxybenzene
CID 63534182
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
5-bromo-2-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 113454492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile (CID 43471913) is 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile is COc1cccc(CBr)c1OCC#N.
What is the InChIKey of 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile?
The InChIKey is RCBGXCHKIQTIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-13-9-4-2-3-8(7-11)10(9)14-6-5-12/h2-4H,6-7H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile?
2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 43471913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).