2-(nitromethylidene)-1,3-diazinan-5-ol

C5H9N3O3 — CID 11557332

IUPAC2-(nitromethylidene)-1,3-diazinan-5-ol
SMILESO=[N+]([O-])C=C1NCC(O)CN1
InChIInChI=1S/C5H9N3O3/c9-4-1-6-5(7-2-4)3-8(10)11/h3-4,6-7,9H,1-2H2/b5-3-
InChIKeyNJMDBJMWBSSTCW-HYXAFXHYSA-N
MW159.14 g/mol
LogP-1.38
Rot. Bonds1

About 2-(nitromethylidene)-1,3-diazinan-5-ol

2-(nitromethylidene)-1,3-diazinan-5-ol (PubChem CID 11557332) has the molecular formula C5H9N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-(nitromethylidene)-1,3-diazinan-5-ol.

Molecular Properties

Compound Name2-(nitromethylidene)-1,3-diazinan-5-ol
PubChem CID11557332
Molecular FormulaC5H9N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Name2-(nitromethylidene)-1,3-diazinan-5-ol
SMILESO=[N+]([O-])C=C1NCC(O)CN1
InChIInChI=1S/C5H9N3O3/c9-4-1-6-5(7-2-4)3-8(10)11/h3-4,6-7,9H,1-2H2/b5-3-
InChIKeyNJMDBJMWBSSTCW-HYXAFXHYSA-N
XLogP-1.38
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(nitromethylidene)-1,3-diazinan-5-ol?
The IUPAC name of 2-(nitromethylidene)-1,3-diazinan-5-ol (CID 11557332) is 2-(nitromethylidene)-1,3-diazinan-5-ol.
What is the SMILES notation for 2-(nitromethylidene)-1,3-diazinan-5-ol?
The canonical SMILES for 2-(nitromethylidene)-1,3-diazinan-5-ol is O=[N+]([O-])C=C1NCC(O)CN1.
What is the InChIKey of 2-(nitromethylidene)-1,3-diazinan-5-ol?
The InChIKey is NJMDBJMWBSSTCW-HYXAFXHYSA-N. The full InChI is InChI=1S/C5H9N3O3/c9-4-1-6-5(7-2-4)3-8(10)11/h3-4,6-7,9H,1-2H2/b5-3-.
What are the key properties of 2-(nitromethylidene)-1,3-diazinan-5-ol?
2-(nitromethylidene)-1,3-diazinan-5-ol has a molecular weight of 159.14 g/mol, XLogP of -1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethylidene)-1,3-diazinan-5-ol is sourced from PubChem (CID 11557332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).