[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite

C5H11NO5 — CID 15788596

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite
SMILESO=NOCC(CO)(CO)CO
InChIInChI=1S/C5H11NO5/c7-1-5(2-8,3-9)4-11-6-10/h7-9H,1-4H2
InChIKeyGJWHKSVMJKBVOC-UHFFFAOYSA-N
MW165.14 g/mol
LogP-1.35
Rot. Bonds6

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite (PubChem CID 15788596) has the molecular formula C5H11NO5 and a molecular weight of 165.14 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite
PubChem CID15788596
Molecular FormulaC5H11NO5
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite
SMILESO=NOCC(CO)(CO)CO
InChIInChI=1S/C5H11NO5/c7-1-5(2-8,3-9)4-11-6-10/h7-9H,1-4H2
InChIKeyGJWHKSVMJKBVOC-UHFFFAOYSA-N
XLogP-1.35
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite (CID 15788596) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite is O=NOCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite?
The InChIKey is GJWHKSVMJKBVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5/c7-1-5(2-8,3-9)4-11-6-10/h7-9H,1-4H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite has a molecular weight of 165.14 g/mol, XLogP of -1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite is sourced from PubChem (CID 15788596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).