4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile

C12H13NO — CID 67574974

IUPAC4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCC1CCOc2ccc(C#N)cc21
InChIInChI=1S/C12H13NO/c1-2-10-5-6-14-12-4-3-9(8-13)7-11(10)12/h3-4,7,10H,2,5-6H2,1H3
InChIKeyHVLSQXPBBWSUCB-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.83
Rot. Bonds1

About 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile

4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile (PubChem CID 67574974) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
PubChem CID67574974
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCC1CCOc2ccc(C#N)cc21
InChIInChI=1S/C12H13NO/c1-2-10-5-6-14-12-4-3-9(8-13)7-11(10)12/h3-4,7,10H,2,5-6H2,1H3
InChIKeyHVLSQXPBBWSUCB-UHFFFAOYSA-N
XLogP2.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile?
The IUPAC name of 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile (CID 67574974) is 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile?
The canonical SMILES for 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile is CCC1CCOc2ccc(C#N)cc21.
What is the InChIKey of 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile?
The InChIKey is HVLSQXPBBWSUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-10-5-6-14-12-4-3-9(8-13)7-11(10)12/h3-4,7,10H,2,5-6H2,1H3.
What are the key properties of 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile?
4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dihydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 67574974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).