4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile

C16H17N3O — CID 114532565

IUPAC4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESCn1ccnc1CCC1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H17N3O/c1-19-10-9-18-15(19)6-7-16(12-17)8-11-20-14-5-3-2-4-13(14)16/h2-5,9-10H,6-8,11H2,1H3
InChIKeyVIMCHZIXIVGVJA-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.60
Rot. Bonds3

About 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile

4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 114532565) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID114532565
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile
SMILESCn1ccnc1CCC1(C#N)CCOc2ccccc21
InChIInChI=1S/C16H17N3O/c1-19-10-9-18-15(19)6-7-16(12-17)8-11-20-14-5-3-2-4-13(14)16/h2-5,9-10H,6-8,11H2,1H3
InChIKeyVIMCHZIXIVGVJA-UHFFFAOYSA-N
XLogP2.60
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3-dimethylbutyl)-2,3-dihydrochromene-4-carbonitrile
CID 65407443
4-[2-(1-methylimidazol-2-yl)ethyl]oxan-4-ol
CID 114529027
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 105130946
2-[2-(1-methylimidazol-2-yl)ethyl]-3,4-dihydro-1H-naphthalen-2-amine
CID 114529366
1-(3,4-dihydro-2H-chromen-4-yl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114530339
1-[(1-methylimidazol-2-yl)methyl]-2,3-dihydroinden-1-ol
CID 79743743
2-[2-(1-methylimidazol-2-yl)ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 114532607
2-[2-[1-(bromomethyl)cyclopentyl]ethyl]-1-methylimidazole
CID 114532734
2-[2-[1-(1-chloroethyl)cyclopropyl]ethyl]-1-methylimidazole
CID 106798396
4-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
CID 65408408
1-(2,3-dihydro-1-benzofuran-2-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile (CID 114532565) is 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile is Cn1ccnc1CCC1(C#N)CCOc2ccccc21.
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is VIMCHZIXIVGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-19-10-9-18-15(19)6-7-16(12-17)8-11-20-14-5-3-2-4-13(14)16/h2-5,9-10H,6-8,11H2,1H3.
What are the key properties of 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile?
4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 114532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).