2-[nitro(phenyl)methyl]-1,3-oxazole

C10H8N2O3 — CID 162439597

IUPAC2-[nitro(phenyl)methyl]-1,3-oxazole
SMILESO=[N+]([O-])C(c1ccccc1)c1ncco1
InChIInChI=1S/C10H8N2O3/c13-12(14)9(10-11-6-7-15-10)8-4-2-1-3-5-8/h1-7,9H
InChIKeyTVVJQDCPVQPFOF-UHFFFAOYSA-N
MW204.19 g/mol
LogP2.04
Rot. Bonds3

About 2-[nitro(phenyl)methyl]-1,3-oxazole

2-[nitro(phenyl)methyl]-1,3-oxazole (PubChem CID 162439597) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-[nitro(phenyl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[nitro(phenyl)methyl]-1,3-oxazole
PubChem CID162439597
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name2-[nitro(phenyl)methyl]-1,3-oxazole
SMILESO=[N+]([O-])C(c1ccccc1)c1ncco1
InChIInChI=1S/C10H8N2O3/c13-12(14)9(10-11-6-7-15-10)8-4-2-1-3-5-8/h1-7,9H
InChIKeyTVVJQDCPVQPFOF-UHFFFAOYSA-N
XLogP2.04
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 52.04
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

4-[nitro(phenyl)methyl]pyridine
CID 20978505
[disulfanyl(nitro)methyl]benzene
CID 173217479
ethyl 2-(1,3-oxazol-2-yl)-5-phenylhexanoate
CID 69006801
1-(1,3-oxazol-2-yl)-4-phenylbutan-1-amine
CID 166554301
nitro(phenyl)methanamine
CID 174706034
benzene;nitro(phenyl)methanol
CID 174698323
(2-nitro-1-phenylethyl)benzene
CID 11521460
(1,2,2-tribromo-2-nitroethyl)benzene
CID 15311500
2-(dichloromethyl)-1,3-oxazole
CID 53407610
5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
CID 63205220
ethane;2-(2-nitrophenyl)-1,3-oxazole
CID 91192753
(3-fluorophenyl)-(1,3-oxazol-2-yl)methanamine
CID 164552922

Frequently Asked Questions

What is the IUPAC name of 2-[nitro(phenyl)methyl]-1,3-oxazole?
The IUPAC name of 2-[nitro(phenyl)methyl]-1,3-oxazole (CID 162439597) is 2-[nitro(phenyl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-[nitro(phenyl)methyl]-1,3-oxazole?
The canonical SMILES for 2-[nitro(phenyl)methyl]-1,3-oxazole is O=[N+]([O-])C(c1ccccc1)c1ncco1.
What is the InChIKey of 2-[nitro(phenyl)methyl]-1,3-oxazole?
The InChIKey is TVVJQDCPVQPFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c13-12(14)9(10-11-6-7-15-10)8-4-2-1-3-5-8/h1-7,9H.
What are the key properties of 2-[nitro(phenyl)methyl]-1,3-oxazole?
2-[nitro(phenyl)methyl]-1,3-oxazole has a molecular weight of 204.19 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[nitro(phenyl)methyl]-1,3-oxazole is sourced from PubChem (CID 162439597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).