(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile

C11H10N2 — CID 102328524

IUPAC(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile
SMILESN#CC1=C[C@@H]2CCC[C@@H]2C=C1C#N
InChIInChI=1S/C11H10N2/c12-6-10-4-8-2-1-3-9(8)5-11(10)7-13/h4-5,8-9H,1-3H2/t8-,9+
InChIKeyCETHLTHWIBFQNE-DTORHVGOSA-N
MW170.21 g/mol
LogP2.32
Rot. Bonds

About (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile

(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile (PubChem CID 102328524) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile.

Molecular Properties

Compound Name(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile
PubChem CID102328524
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile
SMILESN#CC1=C[C@@H]2CCC[C@@H]2C=C1C#N
InChIInChI=1S/C11H10N2/c12-6-10-4-8-2-1-3-9(8)5-11(10)7-13/h4-5,8-9H,1-3H2/t8-,9+
InChIKeyCETHLTHWIBFQNE-DTORHVGOSA-N
XLogP2.32
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
CID 142407562
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cyclohexa-2,6-diene-1,2-dicarbonitrile
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4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
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3-aminocyclohexene-1-carbonitrile
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2-cyclobutyl-5-methyl-1,6-dioxo-4,4a,5,8a-tetrahydro-3H-isoquinoline-7-carbonitrile
CID 142397835
cyclopentane-1,2-dicarbonitrile
CID 19807606
2-(2,5-dicyanocyclopenta-2,4-dien-1-ylidene)cyclopenta-3,5-diene-1,3-dicarbonitrile
CID 101255354
4-(9-thioniabicyclo[3.3.1]nonan-9-yl)benzonitrile
CID 163920716
cyclohept-2-ene-1-carbonitrile
CID 21442535
1-cycloheptyl-1,2,4-triazole-3-carbonitrile
CID 82924529
cyclohept-3-ene-1,2,4-tricarbonitrile
CID 87163350

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile?
The IUPAC name of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile (CID 102328524) is (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile.
What is the SMILES notation for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile?
The canonical SMILES for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile is N#CC1=C[C@@H]2CCC[C@@H]2C=C1C#N.
What is the InChIKey of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile?
The InChIKey is CETHLTHWIBFQNE-DTORHVGOSA-N. The full InChI is InChI=1S/C11H10N2/c12-6-10-4-8-2-1-3-9(8)5-11(10)7-13/h4-5,8-9H,1-3H2/t8-,9+.
What are the key properties of (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile?
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile has a molecular weight of 170.21 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile is sourced from PubChem (CID 102328524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).