3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane

C18H30N2O8 — CID 159583476

IUPAC3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
SMILESC=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4.C6H8O2.C3H7NO2/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;1-3(2)4(5)6/h7H,3-6H2,1-2H3;1-4H2;3H,1-2H3
InChIKeyMJHVDXVVFPRTJQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP2.94
Rot. Bonds4

About 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane

3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane (PubChem CID 159583476) has the molecular formula C18H30N2O8 and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane.

Molecular Properties

Compound Name3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
PubChem CID159583476
Molecular FormulaC18H30N2O8
Molecular Weight402.44 g/mol
Exact Mass402.20
IUPAC Name3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane
SMILESC=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4.C6H8O2.C3H7NO2/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;1-3(2)4(5)6/h7H,3-6H2,1-2H3;1-4H2;3H,1-2H3
InChIKeyMJHVDXVVFPRTJQ-UHFFFAOYSA-N
XLogP2.94
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane?
The IUPAC name of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane (CID 159583476) is 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane.
What is the SMILES notation for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane?
The canonical SMILES for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane is C=C1CCCOC1=O.CC(C)(CC1CCCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-].
What is the InChIKey of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane?
The InChIKey is MJHVDXVVFPRTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4.C6H8O2.C3H7NO2/c1-9(2,10(12)13)6-7-4-3-5-14-8(7)11;1-5-3-2-4-8-6(5)7;1-3(2)4(5)6/h7H,3-6H2,1-2H3;1-4H2;3H,1-2H3.
What are the key properties of 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane?
3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane has a molecular weight of 402.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxan-2-one;3-(2-methyl-2-nitropropyl)oxan-2-one;2-nitropropane is sourced from PubChem (CID 159583476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).