(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile

C11H11NO — CID 125489915

IUPAC(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESC[C@@H]1Cc2ccccc2[C@@H](C#N)O1
InChIInChI=1S/C11H11NO/c1-8-6-9-4-2-3-5-10(9)11(7-12)13-8/h2-5,8,11H,6H2,1H3/t8-,11-/m1/s1
InChIKeyAHNWWQAHCMOKQN-LDYMZIIASA-N
MW173.22 g/mol
LogP2.21
Rot. Bonds

About (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile

(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile (PubChem CID 125489915) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile.

Molecular Properties

Compound Name(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
PubChem CID125489915
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile
SMILESC[C@@H]1Cc2ccccc2[C@@H](C#N)O1
InChIInChI=1S/C11H11NO/c1-8-6-9-4-2-3-5-10(9)11(7-12)13-8/h2-5,8,11H,6H2,1H3/t8-,11-/m1/s1
InChIKeyAHNWWQAHCMOKQN-LDYMZIIASA-N
XLogP2.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 6429796
1-(2-chloroethyl)-3-methyl-3,4-dihydro-1H-isochromene
CID 23288862
(1R,2S)-1-hydroxy-2,3-dihydro-1H-indene-2-carbonitrile
CID 23239621
2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)pentan-3-one
CID 86243687
(2S,4R,4aS,9bS)-2,4-dimethyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 99128878
5-hydroxy-3-phenyl-3,4-dihydro-1H-isochromene-1-carbonitrile
CID 15711866
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetonitrile
CID 66419895
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 14091111
(2S)-2-methyl-2,3-dihydro-1-benzofuran
CID 7359194
(2S,4aS,9bR)-2-methyl-4,4a,5,9b-tetrahydroindeno[1,2-d][1,3]dioxine
CID 11903995
ethane;2-methyl-2,3-dihydro-1-benzofuran
CID 91201191

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The IUPAC name of (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile (CID 125489915) is (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile.
What is the SMILES notation for (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The canonical SMILES for (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile is C[C@@H]1Cc2ccccc2[C@@H](C#N)O1.
What is the InChIKey of (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
The InChIKey is AHNWWQAHCMOKQN-LDYMZIIASA-N. The full InChI is InChI=1S/C11H11NO/c1-8-6-9-4-2-3-5-10(9)11(7-12)13-8/h2-5,8,11H,6H2,1H3/t8-,11-/m1/s1.
What are the key properties of (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile?
(1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile has a molecular weight of 173.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methyl-3,4-dihydro-1H-isochromene-1-carbonitrile is sourced from PubChem (CID 125489915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).