2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile

C14H12N2O — CID 135045535

IUPAC2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile
SMILESN#CC[C@]12C[C@H](O)C=CC1=Nc1ccccc12
InChIInChI=1S/C14H12N2O/c15-8-7-14-9-10(17)5-6-13(14)16-12-4-2-1-3-11(12)14/h1-6,10,17H,7,9H2/t10-,14-/m1/s1
InChIKeyZIVVEFXBMQTJCS-QMTHXVAHSA-N
MW224.26 g/mol
LogP2.24
Rot. Bonds1

About 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile

2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile (PubChem CID 135045535) has the molecular formula C14H12N2O and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile
PubChem CID135045535
Molecular FormulaC14H12N2O
Molecular Weight224.26 g/mol
Exact Mass224.09
IUPAC Name2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile
SMILESN#CC[C@]12C[C@H](O)C=CC1=Nc1ccccc12
InChIInChI=1S/C14H12N2O/c15-8-7-14-9-10(17)5-6-13(14)16-12-4-2-1-3-11(12)14/h1-6,10,17H,7,9H2/t10-,14-/m1/s1
InChIKeyZIVVEFXBMQTJCS-QMTHXVAHSA-N
XLogP2.24
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-3-phenylspiro[cyclopent-2-ene-4,3'-indole]-1-ol
CID 122208052
2-(2,3-Dimethylindol-3-yl)ethanol
CID 20553405
5-(2,3-Dimethyl-3h-indol-3-yl)pentan-1-ol
CID 57937768
3H-indol-2-ylmethanol
CID 58419350
1-(3H-indol-2-yl)ethanol
CID 58419373
3-(3H-indol-2-yl)propan-1-ol
CID 58419510
1-Methylcarbazol-1-ol
CID 139949724
3H-indol-2-yl(phenyl)methanol
CID 147021268
(2-Methylbenzo[d]carbazol-7-yl)methanol
CID 149822339
4aH-carbazol-1-ol
CID 150788845
3-(3H-indol-2-yl)-3-methylbutan-1-ol
CID 161931438
2-(3,3-Dimethylindol-2-yl)ethanol
CID 175729814

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile?
The IUPAC name of 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile (CID 135045535) is 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile is N#CC[C@]12C[C@H](O)C=CC1=Nc1ccccc12.
What is the InChIKey of 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile?
The InChIKey is ZIVVEFXBMQTJCS-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H12N2O/c15-8-7-14-9-10(17)5-6-13(14)16-12-4-2-1-3-11(12)14/h1-6,10,17H,7,9H2/t10-,14-/m1/s1.
What are the key properties of 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile?
2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile has a molecular weight of 224.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile is sourced from PubChem (CID 135045535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).