4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile

C14H14ClN3O — CID 114322780

IUPAC4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile
SMILESCCCn1cncc1COc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN3O/c1-2-5-18-10-17-8-13(18)9-19-14-6-12(15)4-3-11(14)7-16/h3-4,6,8,10H,2,5,9H2,1H3
InChIKeyAFXBQEGJCWNNSK-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.40
Rot. Bonds5

About 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile

4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile (PubChem CID 114322780) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile
PubChem CID114322780
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile
SMILESCCCn1cncc1COc1cc(Cl)ccc1C#N
InChIInChI=1S/C14H14ClN3O/c1-2-5-18-10-17-8-13(18)9-19-14-6-12(15)4-3-11(14)7-16/h3-4,6,8,10H,2,5,9H2,1H3
InChIKeyAFXBQEGJCWNNSK-UHFFFAOYSA-N
XLogP3.40
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzaldehyde
CID 66154570
1-[5-chloro-2-[(3-propylimidazol-4-yl)methoxy]phenyl]-N-methylethanamine
CID 66154177
4-chloro-2-ethoxybenzonitrile
CID 22721189
3-chloro-4-[(3-ethylimidazol-4-yl)methoxy]benzonitrile
CID 66154713
1-[3-fluoro-4-[(3-propylimidazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107686431
1-[2-chloro-6-[(3-propylimidazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 114318711
4-chloro-2-pentoxybenzonitrile
CID 63094612
4-chloro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 80708725
4-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 113277288
[6-methyl-3-[(3-propylimidazol-4-yl)methoxy]-2-pyridinyl]methanamine
CID 79163082
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile (CID 114322780) is 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile is CCCn1cncc1COc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile?
The InChIKey is AFXBQEGJCWNNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-2-5-18-10-17-8-13(18)9-19-14-6-12(15)4-3-11(14)7-16/h3-4,6,8,10H,2,5,9H2,1H3.
What are the key properties of 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile?
4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-propylimidazol-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 114322780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).