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

C10H10N2O3 — CID 14933959

IUPAC4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])CC1COC(c2ccccc2)=N1
InChIInChI=1S/C10H10N2O3/c13-12(14)6-9-7-15-10(11-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyMFDFFNSJGQGWFD-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.11
Rot. Bonds3

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

4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 14933959) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID14933959
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])CC1COC(c2ccccc2)=N1
InChIInChI=1S/C10H10N2O3/c13-12(14)6-9-7-15-10(11-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyMFDFFNSJGQGWFD-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Phenyl-2-oxazoline
CID 244030
2,2'-(1,4-Phenylene)bis(4,5-dihydrooxazole)
CID 81929
N-Hydroxy-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 562046
(R)-2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid hydroxyamide
CID 9794271
(2-Phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 338264
(S)-2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid hydroxyamide
CID 44337905
4-Oxazolemethanol, 4,5-dihydro-2-phenyl-, (4R)-
CID 11019399
Benzene, [(2-nitroethoxy)methyl]-
CID 10678963
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
4-Methyl-2-phenyloxazoline
CID 11469237
4-Ethyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 15076225
4-Isopropyl-2-phenyl-4,5-dihydrooxazole
CID 21626139

Frequently Asked Questions

What is the IUPAC name of 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 14933959) is 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is O=[N+]([O-])CC1COC(c2ccccc2)=N1.
What is the InChIKey of 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is MFDFFNSJGQGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-12(14)6-9-7-15-10(11-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 206.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nitromethyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 14933959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).