(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate

C4H7N3O12 — CID 137346138

IUPAC(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate
SMILESO=[N+]([O-])OC(O)(CCO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O12/c8-2-1-3(9,17-5(11)12)4(10,18-6(13)14)19-7(15)16/h8-10H,1-2H2
InChIKeyNKDCZFVDCRYDTF-UHFFFAOYSA-N
MW289.11 g/mol
LogP-2.67
Rot. Bonds9

About (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate

(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate (PubChem CID 137346138) has the molecular formula C4H7N3O12 and a molecular weight of 289.11 g/mol. Its IUPAC name is (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate.

Molecular Properties

Compound Name(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate
PubChem CID137346138
Molecular FormulaC4H7N3O12
Molecular Weight289.11 g/mol
Exact Mass289.00
IUPAC Name(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate
SMILESO=[N+]([O-])OC(O)(CCO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O12/c8-2-1-3(9,17-5(11)12)4(10,18-6(13)14)19-7(15)16/h8-10H,1-2H2
InChIKeyNKDCZFVDCRYDTF-UHFFFAOYSA-N
XLogP-2.67
TPSA217.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.11
LogP ≤ 5-2.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
CID 159556185
1,1,4-trinitrooxybutyl nitrate
CID 18541946
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
silver;ethane-1,2-diol;nitrate
CID 87126324
trinitromethyl nitrate
CID 54309113
3,3-dimethyl-4-nitropentan-1-ol
CID 118212610
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
bismuth;ethane-1,2-diol;trinitrate;pentahydrate
CID 158381527
8-hydroxyoctyl nitrate
CID 146450783

Frequently Asked Questions

What is the IUPAC name of (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate?
The IUPAC name of (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate (CID 137346138) is (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate.
What is the SMILES notation for (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate?
The canonical SMILES for (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate is O=[N+]([O-])OC(O)(CCO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate?
The InChIKey is NKDCZFVDCRYDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O12/c8-2-1-3(9,17-5(11)12)4(10,18-6(13)14)19-7(15)16/h8-10H,1-2H2.
What are the key properties of (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate?
(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate has a molecular weight of 289.11 g/mol, XLogP of -2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate is sourced from PubChem (CID 137346138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).