2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile

C13H13N3O — CID 43144039

IUPAC2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
SMILESCn1ccnc1COc1ccc(CC#N)cc1
InChIInChI=1S/C13H13N3O/c1-16-9-8-15-13(16)10-17-12-4-2-11(3-5-12)6-7-14/h2-5,8-9H,6,10H2,1H3
InChIKeyISBPXQDDLAYELB-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile

2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile (PubChem CID 43144039) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
PubChem CID43144039
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile
SMILESCn1ccnc1COc1ccc(CC#N)cc1
InChIInChI=1S/C13H13N3O/c1-16-9-8-15-13(16)10-17-12-4-2-11(3-5-12)6-7-14/h2-5,8-9H,6,10H2,1H3
InChIKeyISBPXQDDLAYELB-UHFFFAOYSA-N
XLogP2.07
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methanamine
CID 60880617
2-[4-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethoxy]phenyl]acetonitrile
CID 63015364
2-[[4-(chloromethyl)phenoxy]methyl]-1-methylimidazole;hydrochloride
CID 42962680
2-methyl-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60956793
2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
CID 84774362
1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 60880506
(1S)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 78932968
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
(NZ)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 5409333
N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 820947
(2R,3R)-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276258
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile (CID 43144039) is 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile is Cn1ccnc1COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile?
The InChIKey is ISBPXQDDLAYELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-16-9-8-15-13(16)10-17-12-4-2-11(3-5-12)6-7-14/h2-5,8-9H,6,10H2,1H3.
What are the key properties of 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile?
2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetonitrile is sourced from PubChem (CID 43144039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).