(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane

C15H32N4O12 — CID 160795201

IUPAC(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane
SMILESC=O.CC(C)(C)N1COCC(CO)([N+](=O)[O-])C1.C[N+](=O)[O-].O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C9H18N2O4.C4H9NO5.CH3NO2.CH2O/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10;6-1-4(2-7,3-8)5(9)10;1-2(3)4;1-2/h12H,4-7H2,1-3H3;6-8H,1-3H2;1H3;1H2
InChIKeySCISTOZZOCVRJI-UHFFFAOYSA-N
MW460.44 g/mol
LogP-2.23
Rot. Bonds6

About (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane

(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane (PubChem CID 160795201) has the molecular formula C15H32N4O12 and a molecular weight of 460.44 g/mol. Its IUPAC name is (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane.

Molecular Properties

Compound Name(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane
PubChem CID160795201
Molecular FormulaC15H32N4O12
Molecular Weight460.44 g/mol
Exact Mass460.20
IUPAC Name(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane
SMILESC=O.CC(C)(C)N1COCC(CO)([N+](=O)[O-])C1.C[N+](=O)[O-].O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C9H18N2O4.C4H9NO5.CH3NO2.CH2O/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10;6-1-4(2-7,3-8)5(9)10;1-2(3)4;1-2/h12H,4-7H2,1-3H3;6-8H,1-3H2;1H3;1H2
InChIKeySCISTOZZOCVRJI-UHFFFAOYSA-N
XLogP-2.23
TPSA239.88 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane?
The IUPAC name of (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane (CID 160795201) is (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane.
What is the SMILES notation for (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane?
The canonical SMILES for (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane is C=O.CC(C)(C)N1COCC(CO)([N+](=O)[O-])C1.C[N+](=O)[O-].O=[N+]([O-])C(CO)(CO)CO.
What is the InChIKey of (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane?
The InChIKey is SCISTOZZOCVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4.C4H9NO5.CH3NO2.CH2O/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10;6-1-4(2-7,3-8)5(9)10;1-2(3)4;1-2/h12H,4-7H2,1-3H3;6-8H,1-3H2;1H3;1H2.
What are the key properties of (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane?
(3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane has a molecular weight of 460.44 g/mol, XLogP of -2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-nitro-1,3-oxazinan-5-yl)methanol;formaldehyde;2-(hydroxymethyl)-2-nitropropane-1,3-diol;nitromethane is sourced from PubChem (CID 160795201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).