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1,3-Dihydro-1-(1-Methylethenyl)-2H-Benzimidazol-2-One
CAS: 52099-72-6 | C10H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52099-72-6
- Molecular Formula
- C10H10N2O
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
52099-72-6
SMILES
C=C(C)n1c(O)nc2ccccc21
InChI Key
XFASJWLBXHWUMW-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)
Names and Synonyms
- 1,3-Dihydro-1-(1-Methylethenyl)-2H-Benzimidazol-2-One Systematic Name
- 2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-methylethenyl)- Synonym
- 2-Benzimidazolinone, 1-isopropenyl- Synonym
- 1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one Synonym
- N-Isopropenyl-2-benzimidazolone Synonym
- 1-Isopropenyl-2-benzimidazolidinone Synonym
- 1-Isopropenyl-2-benzimidazolone Synonym
- NSC 280600 Synonym
- 1-Isopropenyl-1,3-dihydro-2H-benzimidazol-2-one Synonym
- 1-Isopropenyl-1H-benzoimidazol-2-ol Synonym
- 1-(Prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one Synonym
- 1-(Prop-1-en-2-yl)-1H-benzo[d]imidazol-2(3H)-one Synonym
- 1-(Prop-1-en-2-yl)-1H-1,3-benzodiazol-2-ol Synonym
- 3-Prop-1-en-2-yl-1H-benzimidazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.203 g/mol | RDKit | |
| 175.211 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XFASJWLBXHWUMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-122 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-1-(1-methylethenyl)-2H-benzimidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 2.2325 | RDKit |
| Molar Refractivity | 52.40180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 174.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C10H10N2O.
