2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile

C12H15NO — CID 177181224

IUPAC2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile
SMILESCc1oc2c(c1C#N)C(C)(C)CCC2
InChIInChI=1S/C12H15NO/c1-8-9(7-13)11-10(14-8)5-4-6-12(11,2)3/h4-6H2,1-3H3
InChIKeySUCCTEKBEWHDOJ-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.07
Rot. Bonds

About 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile

2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile (PubChem CID 177181224) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile
PubChem CID177181224
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile
SMILESCc1oc2c(c1C#N)C(C)(C)CCC2
InChIInChI=1S/C12H15NO/c1-8-9(7-13)11-10(14-8)5-4-6-12(11,2)3/h4-6H2,1-3H3
InChIKeySUCCTEKBEWHDOJ-UHFFFAOYSA-N
XLogP3.07
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2,4,5,5-tetramethyl-6,7-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 177024346
(4S)-4-(hydroxymethyl)-2,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168909532
(E,3R)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enenitrile
CID 129412182
2-amino-5,6-dihydro-4H-cyclopenta[b]furan-3-carbonitrile
CID 82044001
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
trimethyl-(2,6,6-trimethylcyclohexen-1-yl)silane
CID 125488948
2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)furan
CID 15293740
2-bromo-3,4,5,5-tetramethyl-7,8-dihydro-6H-benzo[f][1]benzofuran
CID 175575933
1,3-dimethylcyclohex-2-ene-1-carbonitrile
CID 13202021
2-amino-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonitrile
CID 83448065
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 79834189
4,8,8-trimethylcyclooct-3-en-1-one
CID 130029002

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile?
The IUPAC name of 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile (CID 177181224) is 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile?
The canonical SMILES for 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile is Cc1oc2c(c1C#N)C(C)(C)CCC2.
What is the InChIKey of 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile?
The InChIKey is SUCCTEKBEWHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-9(7-13)11-10(14-8)5-4-6-12(11,2)3/h4-6H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile?
2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile has a molecular weight of 189.26 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6,7-dihydro-5H-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 177181224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).