3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile

C13H12ClN3O — CID 66154713

IUPAC3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile
SMILESCCn1cncc1COc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-2-17-9-16-7-11(17)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,7,9H,2,8H2,1H3
InChIKeyHCUCDNYQBLBDND-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.01
Rot. Bonds4

About 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile

3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile (PubChem CID 66154713) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile
PubChem CID66154713
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile
SMILESCCn1cncc1COc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H12ClN3O/c1-2-17-9-16-7-11(17)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,7,9H,2,8H2,1H3
InChIKeyHCUCDNYQBLBDND-UHFFFAOYSA-N
XLogP3.01
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-[(3-ethylimidazol-4-yl)methoxy]pyridine
CID 66153757
4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile
CID 114322780
3-chloro-4-ethoxy-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134229
[2-[(3-ethylimidazol-4-yl)methoxy]-5-fluorophenyl]methanamine
CID 107695029
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
3-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66119257
4-[(3-ethylimidazol-4-yl)methoxy]-3-methoxybenzoic acid
CID 66155090
3-ethoxy-4-[(3-ethylimidazol-4-yl)methoxy]benzoic acid
CID 66152798
4-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carbonitrile
CID 63882145
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
CID 47388347
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
4-[(3-ethylimidazol-4-yl)methoxy]-3-fluorobenzenesulfonamide
CID 82921640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile (CID 66154713) is 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile is CCn1cncc1COc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile?
The InChIKey is HCUCDNYQBLBDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-2-17-9-16-7-11(17)8-18-13-4-3-10(6-15)5-12(13)14/h3-5,7,9H,2,8H2,1H3.
What are the key properties of 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile?
3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile has a molecular weight of 261.71 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 66154713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).