(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile

C11H13NO — CID 10419691

IUPAC(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]2C#N
InChIInChI=1S/C11H13NO/c1-11-5-4-10(13)6-8(11)2-3-9(11)7-12/h6,9H,2-5H2,1H3/t9-,11-/m0/s1
InChIKeyUYIWKJSDHWEWLE-ONGXEEELSA-N
MW175.23 g/mol
LogP2.22
Rot. Bonds

About (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile

(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile (PubChem CID 10419691) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile.

Molecular Properties

Compound Name(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
PubChem CID10419691
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
SMILESC[C@]12CCC(=O)C=C1CC[C@H]2C#N
InChIInChI=1S/C11H13NO/c1-11-5-4-10(13)6-8(11)2-3-9(11)7-12/h6,9H,2-5H2,1H3/t9-,11-/m0/s1
InChIKeyUYIWKJSDHWEWLE-ONGXEEELSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 57172915
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(6S,7S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25126602
(1R,2S,3S,5R,7S,10S,11R)-7,11-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 68769757
(8R,9S,10R,13S,14R,17R)-10,13,17-trimethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 87568244
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787

Frequently Asked Questions

What is the IUPAC name of (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile?
The IUPAC name of (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile (CID 10419691) is (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile.
What is the SMILES notation for (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile?
The canonical SMILES for (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile is C[C@]12CCC(=O)C=C1CC[C@H]2C#N.
What is the InChIKey of (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile?
The InChIKey is UYIWKJSDHWEWLE-ONGXEEELSA-N. The full InChI is InChI=1S/C11H13NO/c1-11-5-4-10(13)6-8(11)2-3-9(11)7-12/h6,9H,2-5H2,1H3/t9-,11-/m0/s1.
What are the key properties of (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile?
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile is sourced from PubChem (CID 10419691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).