3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane

C16H26N2O8 — CID 167611440

IUPAC3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane
SMILESC=C1CCOC1=O.CC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4.C5H6O2.C3H7NO2/c1-8(2,9(11)12)5-6-3-4-13-7(6)10;1-4-2-3-7-5(4)6;1-3(2)4(5)6/h6H,3-5H2,1-2H3;1-3H2;3H,1-2H3
InChIKeyLCNYWUMCFWUJRB-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.16
Rot. Bonds4

About 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane

3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane (PubChem CID 167611440) has the molecular formula C16H26N2O8 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane.

Molecular Properties

Compound Name3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane
PubChem CID167611440
Molecular FormulaC16H26N2O8
Molecular Weight374.39 g/mol
Exact Mass374.17
IUPAC Name3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane
SMILESC=C1CCOC1=O.CC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4.C5H6O2.C3H7NO2/c1-8(2,9(11)12)5-6-3-4-13-7(6)10;1-4-2-3-7-5(4)6;1-3(2)4(5)6/h6H,3-5H2,1-2H3;1-3H2;3H,1-2H3
InChIKeyLCNYWUMCFWUJRB-UHFFFAOYSA-N
XLogP2.16
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.16
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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Related Compounds

(3R)-3-(2-methyl-2-nitropropyl)oxolan-2-one
CID 165372593
3-[(2S)-3-methyl-3-nitrobutan-2-yl]oxan-2-one
CID 156638797
2-(2-methyl-2-nitropropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 12733661
3-(2-ethylbutyl)oxolan-2-one
CID 14047238
2-(2-methyl-2-nitropropyl)-2,3-dihydroinden-1-one
CID 12733660
3-ethyl-3-methyloxolan-2-one;3-methylideneoxolan-2-one
CID 158117388
6-methyl-3-methylideneoxepan-2-one
CID 59460121
3-[(2S)-2-methyl-3-oxobutyl]oxolan-2-one
CID 46201937
3-methylideneoxolan-2-one;pyrrole-2,5-dione
CID 157347209
3-methylideneoxepan-2-one
CID 13113479
(3S)-3-aminooxolan-2-one;ethane
CID 90724165
3-(iodomethyl)oxolan-2-one
CID 15214158

Frequently Asked Questions

What is the IUPAC name of 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane?
The IUPAC name of 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane (CID 167611440) is 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane.
What is the SMILES notation for 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane?
The canonical SMILES for 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane is C=C1CCOC1=O.CC(C)(CC1CCOC1=O)[N+](=O)[O-].CC(C)[N+](=O)[O-].
What is the InChIKey of 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane?
The InChIKey is LCNYWUMCFWUJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4.C5H6O2.C3H7NO2/c1-8(2,9(11)12)5-6-3-4-13-7(6)10;1-4-2-3-7-5(4)6;1-3(2)4(5)6/h6H,3-5H2,1-2H3;1-3H2;3H,1-2H3.
What are the key properties of 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane?
3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane has a molecular weight of 374.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneoxolan-2-one;3-(2-methyl-2-nitropropyl)oxolan-2-one;2-nitropropane is sourced from PubChem (CID 167611440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).