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2,3-Dihydro-1-Oxo-1H-Indene-4-Carbonitrile
CAS: 60899-34-5 | C10H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60899-34-5
Molecular Formula:
C10H7NO
Molecular Mass:
157.17 g/mol
Names and Synonyms:
2,3-Dihydro-1-Oxo-1H-Indene-4-Carbonitrile
1H-Indene-4-carbonitrile, 2,3-dihydro-1-oxo-
2,3-Dihydro-1-oxo-1H-indene-4-carbonitrile
4-Cyanoindanone
4-Cyano-1-indanone
1-Oxo-indan-4-carbonitrile
1-Oxoindane-4-carbonitrile
1-Oxo-2,3-dihydroindene-4-carbonitrile
Identifiers:
SMILES:
N#Cc1cccc2c1CCC2=O
InChI:
InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2
Key Properties
Melting Point
116-117 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.17199999999997 g/mol | RDKit | |
| 157.052763844 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC=2C(=O)CCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SCTBWJINDJVNDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-117 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-1-oxo-1H-indene-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.68718 | RDKit |
| Molar Refractivity | 43.808500000000016 | RDKit |
