[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol

C11H23N3O3 — CID 3793638

IUPAC[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol
SMILESCC(C)N1CN(C(C)C)CC(CO)([N+](=O)[O-])C1
InChIInChI=1S/C11H23N3O3/c1-9(2)12-5-11(7-15,14(16)17)6-13(8-12)10(3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyTUDIGKWOQZOCJD-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.39
Rot. Bonds4

About [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol

[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol (PubChem CID 3793638) has the molecular formula C11H23N3O3 and a molecular weight of 245.32 g/mol. Its IUPAC name is [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol.

Molecular Properties

Compound Name[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol
PubChem CID3793638
Molecular FormulaC11H23N3O3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol
SMILESCC(C)N1CN(C(C)C)CC(CO)([N+](=O)[O-])C1
InChIInChI=1S/C11H23N3O3/c1-9(2)12-5-11(7-15,14(16)17)6-13(8-12)10(3)4/h9-10,15H,5-8H2,1-4H3
InChIKeyTUDIGKWOQZOCJD-UHFFFAOYSA-N
XLogP0.39
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
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 [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol?
The IUPAC name of [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol (CID 3793638) is [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol.
What is the SMILES notation for [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol?
The canonical SMILES for [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol is CC(C)N1CN(C(C)C)CC(CO)([N+](=O)[O-])C1.
What is the InChIKey of [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol?
The InChIKey is TUDIGKWOQZOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3/c1-9(2)12-5-11(7-15,14(16)17)6-13(8-12)10(3)4/h9-10,15H,5-8H2,1-4H3.
What are the key properties of [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol?
[5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol has a molecular weight of 245.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-nitro-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]methanol is sourced from PubChem (CID 3793638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).