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Molecule
2,3-Dihydro-1-Oxo-1H-Indene-4-Carbonitrile
CAS: 60899-34-5 · C10H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60899-34-5
- Molecular Formula
- C10H7NO
- Molecular Mass
- 157.17 g/mol
Identifiers
CAS Registry Number
60899-34-5
SMILES
N#Cc1cccc2c1CCC2=O
InChI Key
SCTBWJINDJVNDM-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO/c11-6-7-2-1-3-9-8(7)4-5-10(9)12/h1-3H,4-5H2
Names and Synonyms
- 2,3-Dihydro-1-Oxo-1H-Indene-4-Carbonitrile Systematic Name
- 1H-Indene-4-carbonitrile, 2,3-dihydro-1-oxo- Synonym
- 2,3-Dihydro-1-oxo-1H-indene-4-carbonitrile Synonym
- 4-Cyanoindanone Synonym
- 4-Cyano-1-indanone Synonym
- 1-Oxo-indan-4-carbonitrile Synonym
- 1-Oxoindane-4-carbonitrile Synonym
- 1-Oxo-2,3-dihydroindene-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.17 g/mol | CAS Common Chemistry |
| 157.17199999999997 g/mol | RDKit | |
| 157.172 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 |
| 1.6872 | RDKit | |
| Molar Refractivity | 43.808500000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 157.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 157.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO.
