1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol

C21H22N2O3 — CID 158308014

IUPAC1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol
SMILESN#Cc1cccc2c1CCC2O.[H]/N=C(\CO)c1cccc2c1CCC2O
InChIInChI=1S/C11H13NO2.C10H9NO/c12-10(6-13)8-2-1-3-9-7(8)4-5-11(9)14;11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3,11-14H,4-6H2;1-3,10,12H,4-5H2/b12-10+;
InChIKeyGNIFFGHSMXTNEB-VHPXAQPISA-N
MW350.42 g/mol
LogP2.56
Rot. Bonds2

About 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol

1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol (PubChem CID 158308014) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol
PubChem CID158308014
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol
SMILESN#Cc1cccc2c1CCC2O.[H]/N=C(\CO)c1cccc2c1CCC2O
InChIInChI=1S/C11H13NO2.C10H9NO/c12-10(6-13)8-2-1-3-9-7(8)4-5-11(9)14;11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3,11-14H,4-6H2;1-3,10,12H,4-5H2/b12-10+;
InChIKeyGNIFFGHSMXTNEB-VHPXAQPISA-N
XLogP2.56
TPSA108.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-azido-2,3-dihydro-1H-inden-4-yl)-2-iminoethanol
CID 163450630
4-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)-2,3-dihydro-1H-inden-1-ol
CID 140933699
(1S)-N',1-dihydroxy-2,3-dihydro-1H-indene-4-carboximidamide
CID 58344597
1-(3-hydroxyazetidin-1-yl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 90356337
2-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]acetonitrile
CID 63090888
(1S)-1-amino-1-deuterio-2,3-dihydroindene-4-carbonitrile;hydrochloride
CID 158658327
(1R)-4-(cyclopropylmethoxy)-2,3-dihydro-1H-inden-1-ol
CID 95012649
4-but-3-ynoxy-2,3-dihydro-1H-inden-1-ol
CID 63091221
2-cycloheptylbenzonitrile
CID 117288835
(5S)-5-formyl-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 124584420
(1S)-4-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol
CID 67058341
(6aS)-11-chloro-12-hydroxy-7-methyl-5,6,6a,8,9,13b-hexahydronaphtho[1,2-a][3]benzazepine-4-carbonitrile
CID 71026295

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol (CID 158308014) is 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol is N#Cc1cccc2c1CCC2O.[H]/N=C(\CO)c1cccc2c1CCC2O.
What is the InChIKey of 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is GNIFFGHSMXTNEB-VHPXAQPISA-N. The full InChI is InChI=1S/C11H13NO2.C10H9NO/c12-10(6-13)8-2-1-3-9-7(8)4-5-11(9)14;11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3,11-14H,4-6H2;1-3,10,12H,4-5H2/b12-10+;.
What are the key properties of 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol?
1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 350.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,3-dihydro-1H-indene-4-carbonitrile;4-(2-hydroxyethanimidoyl)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 158308014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).