5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid

C9H10N2O11 — CID 87501105

IUPAC5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid
SMILESO=C(O)c1oc(=O)oc1CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H10N2O11/c12-8(13)7-6(20-9(14)21-7)3-1-2-5(22-11(17)18)4-19-10(15)16/h5H,1-4H2,(H,12,13)/t5-/m1/s1
InChIKeyYHWRIINDWYNLJB-RXMQYKEDSA-N
MW322.18 g/mol
LogP0.04
Rot. Bonds10

About 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid

5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid (PubChem CID 87501105) has the molecular formula C9H10N2O11 and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid
PubChem CID87501105
Molecular FormulaC9H10N2O11
Molecular Weight322.18 g/mol
Exact Mass322.03
IUPAC Name5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid
SMILESO=C(O)c1oc(=O)oc1CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C9H10N2O11/c12-8(13)7-6(20-9(14)21-7)3-1-2-5(22-11(17)18)4-19-10(15)16/h5H,1-4H2,(H,12,13)/t5-/m1/s1
InChIKeyYHWRIINDWYNLJB-RXMQYKEDSA-N
XLogP0.04
TPSA185.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid?
The IUPAC name of 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid (CID 87501105) is 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid.
What is the SMILES notation for 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid?
The canonical SMILES for 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid is O=C(O)c1oc(=O)oc1CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid?
The InChIKey is YHWRIINDWYNLJB-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10N2O11/c12-8(13)7-6(20-9(14)21-7)3-1-2-5(22-11(17)18)4-19-10(15)16/h5H,1-4H2,(H,12,13)/t5-/m1/s1.
What are the key properties of 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid?
5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid has a molecular weight of 322.18 g/mol, XLogP of 0.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4,5-dinitrooxypentyl]-2-oxo-1,3-dioxole-4-carboxylic acid is sourced from PubChem (CID 87501105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).