(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

C12H11NO — CID 124584420

IUPAC(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cccc2c1CCC[C@@H]2C=O
InChIInChI=1S/C12H11NO/c13-7-9-3-1-6-12-10(8-14)4-2-5-11(9)12/h1,3,6,8,10H,2,4-5H2/t10-/m1/s1
InChIKeyZZJJRSJXWKYWKV-SNVBAGLBSA-N
MW185.23 g/mol
LogP2.18
Rot. Bonds1

About (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile

(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (PubChem CID 124584420) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
PubChem CID124584420
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
SMILESN#Cc1cccc2c1CCC[C@@H]2C=O
InChIInChI=1S/C12H11NO/c13-7-9-3-1-6-12-10(8-14)4-2-5-11(9)12/h1,3,6,8,10H,2,4-5H2/t10-/m1/s1
InChIKeyZZJJRSJXWKYWKV-SNVBAGLBSA-N
XLogP2.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-amino-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 174491506
5-isocyano-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 123919629
tert-butyl-[(1R)-5-cyano-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 67200731
5-chloro-6-fluoro-1,2,3,4-tetrahydronaphthalene-1-carbaldehyde
CID 164523445
4-chloro-2,3-dihydro-1H-indene-1-carbaldehyde
CID 175292583
(1S)-1-amino-1-deuterio-2,3-dihydroindene-4-carbonitrile;hydrochloride
CID 158658327
(1S)-5-fluoro-1-formyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 129390000
5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 174393645
1-(3-hydroxyazetidin-1-yl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 90356337
2-chloro-5,6,7,8-tetrahydroquinoline-5-carbaldehyde
CID 130367486
2-cycloheptylbenzonitrile
CID 117288835
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362

Frequently Asked Questions

What is the IUPAC name of (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile (CID 124584420) is (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is N#Cc1cccc2c1CCC[C@@H]2C=O.
What is the InChIKey of (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is ZZJJRSJXWKYWKV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11NO/c13-7-9-3-1-6-12-10(8-14)4-2-5-11(9)12/h1,3,6,8,10H,2,4-5H2/t10-/m1/s1.
What are the key properties of (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile?
(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 124584420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).