3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione

C12H17N3O12 — CID 19104541

IUPAC3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione
SMILESO=C(C[N+](=O)[O-])C(C(=O)C[N+](=O)[O-])(C(=O)C[N+](=O)[O-])C(CO)C(CO)CO
InChIInChI=1S/C12H17N3O12/c16-4-7(5-17)8(6-18)12(9(19)1-13(22)23,10(20)2-14(24)25)11(21)3-15(26)27/h7-8,16-18H,1-6H2
InChIKeyMDLYSEPDUBWFEL-UHFFFAOYSA-N
MW395.28 g/mol
LogP-3.28
Rot. Bonds14

About 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione

3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione (PubChem CID 19104541) has the molecular formula C12H17N3O12 and a molecular weight of 395.28 g/mol. Its IUPAC name is 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione
PubChem CID19104541
Molecular FormulaC12H17N3O12
Molecular Weight395.28 g/mol
Exact Mass395.08
IUPAC Name3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione
SMILESO=C(C[N+](=O)[O-])C(C(=O)C[N+](=O)[O-])(C(=O)C[N+](=O)[O-])C(CO)C(CO)CO
InChIInChI=1S/C12H17N3O12/c16-4-7(5-17)8(6-18)12(9(19)1-13(22)23,10(20)2-14(24)25)11(21)3-15(26)27/h7-8,16-18H,1-6H2
InChIKeyMDLYSEPDUBWFEL-UHFFFAOYSA-N
XLogP-3.28
TPSA241.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.28
LogP ≤ 5-3.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione?
The IUPAC name of 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione (CID 19104541) is 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione.
What is the SMILES notation for 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione?
The canonical SMILES for 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione is O=C(C[N+](=O)[O-])C(C(=O)C[N+](=O)[O-])(C(=O)C[N+](=O)[O-])C(CO)C(CO)CO.
What is the InChIKey of 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione?
The InChIKey is MDLYSEPDUBWFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O12/c16-4-7(5-17)8(6-18)12(9(19)1-13(22)23,10(20)2-14(24)25)11(21)3-15(26)27/h7-8,16-18H,1-6H2.
What are the key properties of 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione?
3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione has a molecular weight of 395.28 g/mol, XLogP of -3.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dihydroxy-3-(hydroxymethyl)butan-2-yl]-1,5-dinitro-3-(2-nitroacetyl)pentane-2,4-dione is sourced from PubChem (CID 19104541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).