5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole

C8H10N2O3 — CID 78118855

IUPAC5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
SMILESCCC=Cc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O3/c1-3-4-5-7-8(10(11)12)6(2)9-13-7/h4-5H,3H2,1-2H3
InChIKeyBHUDBXCHYJCORZ-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.31
Rot. Bonds3

About 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole

5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole (PubChem CID 78118855) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
PubChem CID78118855
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole
SMILESCCC=Cc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H10N2O3/c1-3-4-5-7-8(10(11)12)6(2)9-13-7/h4-5H,3H2,1-2H3
InChIKeyBHUDBXCHYJCORZ-UHFFFAOYSA-N
XLogP2.31
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.31
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

5-(3-ethylhept-1-enyl)-3-methyl-4-nitro-1,2-oxazole
CID 123605060
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
3-methyl-5-[2-(5-methylthiophen-2-yl)ethenyl]-4-nitro-1,2-oxazole
CID 71951834
3-methyl-5-[2-(6-methyl-2-pyridinyl)ethenyl]-4-nitro-1,2-oxazole
CID 4204988
3-methyl-4-nitro-5-[(E)-2-pyridin-3-ylethenyl]-1,2-oxazole
CID 5303784
2-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzoic acid
CID 5223947
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
2,4-difluoro-N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]aniline
CID 2764624
5-[(Z)-2-(5-bromo-2-methoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 93011636
5-[(Z)-2-(3,5-diiodo-2-prop-2-enoxyphenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 98471266

Frequently Asked Questions

What is the IUPAC name of 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole (CID 78118855) is 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole is CCC=Cc1onc(C)c1[N+](=O)[O-].
What is the InChIKey of 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is BHUDBXCHYJCORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-4-5-7-8(10(11)12)6(2)9-13-7/h4-5H,3H2,1-2H3.
What are the key properties of 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole?
5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 182.18 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 78118855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).