3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole

C6H6N2O3 — CID 130586136

IUPAC3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
SMILESCc1cc(/C=C/[N+](=O)[O-])on1
InChIInChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+
InChIKeyBGWDBMOLKGNXPR-NSCUHMNNSA-N
MW154.12 g/mol
LogP1.23
Rot. Bonds2

About 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole

3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole (PubChem CID 130586136) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
PubChem CID130586136
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole
SMILESCc1cc(/C=C/[N+](=O)[O-])on1
InChIInChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+
InChIKeyBGWDBMOLKGNXPR-NSCUHMNNSA-N
XLogP1.23
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 51.23
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

3,5-Dimethylisoxazole
CID 9312
(1E,4E)-1,5-bis(3-methyl-1,2-oxazol-5-yl)penta-1,4-dien-3-one
CID 76325647
(1E,4E)-1,5-bis(5-methyl-1,2-oxazol-3-yl)penta-1,4-dien-3-one
CID 76314757
(1E,3E,6E,8E)-1,9-bis(5-methyl-1,2-oxazol-3-yl)nona-1,3,6,8-tetraen-5-one
CID 155517161
3-(5-Methylisoxazol-3-yl)acrylic acid
CID 10419376
(2E)-3-(3-methyl-1,2-oxazol-5-yl)prop-2-enoic acid
CID 13823107
5-(Isocyanatomethyl)-3-methyl-1,2-oxazole
CID 59567456
(1E,4E,6E)-1,7-bis(5-methyl-1,2-oxazol-3-yl)hepta-1,4,6-trien-3-one
CID 127040218
Lithium, [(3-methyl-5-isoxazolyl)methyl]-
CID 12213073
3-Methyl-5-vinylisoxazole
CID 12209482
4-Deuterio-3,5-dimethyl-1,2-oxazole
CID 134908679
3-(Fluoromethyl)-5-methyl-1,2-oxazole
CID 89302745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole (CID 130586136) is 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole is Cc1cc(/C=C/[N+](=O)[O-])on1.
What is the InChIKey of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
The InChIKey is BGWDBMOLKGNXPR-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-5-4-6(11-7-5)2-3-8(9)10/h2-4H,1H3/b3-2+.
What are the key properties of 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole?
3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole has a molecular weight of 154.12 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(E)-2-nitroethenyl]-1,2-oxazole is sourced from PubChem (CID 130586136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).