3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one

C11H10N2O4 — CID 110172371

IUPAC3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1[nH]oc(=O)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-7-9(11(14)17-12-7)6-8-4-2-3-5-10(8)13(15)16/h2-5,12H,6H2,1H3
InChIKeyFBWZXCBQNLVYJT-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one

3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one (PubChem CID 110172371) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one
PubChem CID110172371
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one
SMILESCc1[nH]oc(=O)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O4/c1-7-9(11(14)17-12-7)6-8-4-2-3-5-10(8)13(15)16/h2-5,12H,6H2,1H3
InChIKeyFBWZXCBQNLVYJT-UHFFFAOYSA-N
XLogP1.78
TPSA89.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
azanium 5-[(2-nitrophenyl)methyl]-2,4-dioxo-1H-pyrimidin-6-olate
CID 44661110
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
CID 53418830
3-[(2-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135667644
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
trimethyl-[4-(2-nitrophenyl)but-2-ynyl]silane
CID 166438593
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
CID 67926920
5-[(2-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 23317335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one (CID 110172371) is 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one is Cc1[nH]oc(=O)c1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one?
The InChIKey is FBWZXCBQNLVYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-9(11(14)17-12-7)6-8-4-2-3-5-10(8)13(15)16/h2-5,12H,6H2,1H3.
What are the key properties of 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one?
3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one has a molecular weight of 234.21 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-nitrophenyl)methyl]-2H-1,2-oxazol-5-one is sourced from PubChem (CID 110172371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).