5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

C10H10N2O3 — CID 12606163

IUPAC5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H10N2O3/c13-12(14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyVFHBYZDKBIXXIP-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.46
Rot. Bonds3

About 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 12606163) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID12606163
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])CC1CC(c2ccccc2)=NO1
InChIInChI=1S/C10H10N2O3/c13-12(14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyVFHBYZDKBIXXIP-UHFFFAOYSA-N
XLogP1.46
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
(1S)-1-phenyl-2-[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]ethanol
CID 11471142
5-(carbazol-9-ylmethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4234325
bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
CID 2815796
5-(2-isothiocyanatoethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12889639
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544914
1-ethyl-3,3-dimethyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790280

Frequently Asked Questions

What is the IUPAC name of 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole (CID 12606163) is 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole is O=[N+]([O-])CC1CC(c2ccccc2)=NO1.
What is the InChIKey of 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is VFHBYZDKBIXXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-12(14)7-9-6-10(11-15-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole?
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 206.20 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 12606163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).