[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

C10H10N2O4 — CID 11390420

IUPAC[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESO=[N+]([O-])c1cccc(C2=NOC(CO)C2)c1
InChIInChI=1S/C10H10N2O4/c13-6-9-5-10(11-16-9)7-2-1-3-8(4-7)12(14)15/h1-4,9,13H,5-6H2
InChIKeyFCGYKBUGFSTOIO-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.08
Rot. Bonds3

About [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (PubChem CID 11390420) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
PubChem CID11390420
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
SMILESO=[N+]([O-])c1cccc(C2=NOC(CO)C2)c1
InChIInChI=1S/C10H10N2O4/c13-6-9-5-10(11-16-9)7-2-1-3-8(4-7)12(14)15/h1-4,9,13H,5-6H2
InChIKeyFCGYKBUGFSTOIO-UHFFFAOYSA-N
XLogP1.08
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
CID 25102773
[3-(3,4-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 22022982
4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
CID 150101350
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 42601285
[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 55780882
[(5R)-3-(4-bromo-3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 124581701
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887

Frequently Asked Questions

What is the IUPAC name of [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The IUPAC name of [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol (CID 11390420) is [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol.
What is the SMILES notation for [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The canonical SMILES for [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is O=[N+]([O-])c1cccc(C2=NOC(CO)C2)c1.
What is the InChIKey of [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
The InChIKey is FCGYKBUGFSTOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-6-9-5-10(11-16-9)7-2-1-3-8(4-7)12(14)15/h1-4,9,13H,5-6H2.
What are the key properties of [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol?
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol has a molecular weight of 222.20 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol is sourced from PubChem (CID 11390420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).