4-(1-nitropropyl)oxolan-2-one

C7H11NO4 — CID 171905892

IUPAC4-(1-nitropropyl)oxolan-2-one
SMILESCCC(C1COC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-2-6(8(10)11)5-3-7(9)12-4-5/h5-6H,2-4H2,1H3
InChIKeyTUPORVBKNRWVBV-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.60
Rot. Bonds3

About 4-(1-nitropropyl)oxolan-2-one

4-(1-nitropropyl)oxolan-2-one (PubChem CID 171905892) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-(1-nitropropyl)oxolan-2-one.

Molecular Properties

Compound Name4-(1-nitropropyl)oxolan-2-one
PubChem CID171905892
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name4-(1-nitropropyl)oxolan-2-one
SMILESCCC(C1COC(=O)C1)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-2-6(8(10)11)5-3-7(9)12-4-5/h5-6H,2-4H2,1H3
InChIKeyTUPORVBKNRWVBV-UHFFFAOYSA-N
XLogP0.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.60
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-propan-2-yloxolan-2-one
CID 10997052
4-(1-hydroxy-2-methylpropyl)oxolan-2-one
CID 74342868
(3S)-3-[(1R)-1-nitropropyl]cycloheptan-1-one
CID 101374572
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
4-(1-aminoethyl)oxolan-2-one
CID 173037685
4-(1-hydroxyethyl)oxolan-2-one
CID 12664706
(4S)-4-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 58158380
4-(1-nitropropyl)cyclopent-2-en-1-one
CID 16754748
4-propan-2-yloxolan-2-one;5-propan-2-yloxolan-2-one
CID 155596266
4-(1-bromo-3,3,3-trichloropropyl)oxolan-2-one
CID 71411309
[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
CID 131860875
(4R,6S)-4-methyl-6-propan-2-yloxepan-2-one
CID 45096478

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitropropyl)oxolan-2-one?
The IUPAC name of 4-(1-nitropropyl)oxolan-2-one (CID 171905892) is 4-(1-nitropropyl)oxolan-2-one.
What is the SMILES notation for 4-(1-nitropropyl)oxolan-2-one?
The canonical SMILES for 4-(1-nitropropyl)oxolan-2-one is CCC(C1COC(=O)C1)[N+](=O)[O-].
What is the InChIKey of 4-(1-nitropropyl)oxolan-2-one?
The InChIKey is TUPORVBKNRWVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-6(8(10)11)5-3-7(9)12-4-5/h5-6H,2-4H2,1H3.
What are the key properties of 4-(1-nitropropyl)oxolan-2-one?
4-(1-nitropropyl)oxolan-2-one has a molecular weight of 173.17 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitropropyl)oxolan-2-one is sourced from PubChem (CID 171905892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).