N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide

C4H7N5O9 — CID 22757342

IUPACN-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide
SMILESCC(O)(N[N+](=O)[O-])C(C([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H7N5O9/c1-4(10,5-9(17)18)2(6(11)12)3(7(13)14)8(15)16/h2-3,5,10H,1H3
InChIKeyZKDRLRYQVSFZAL-UHFFFAOYSA-N
MW269.13 g/mol
LogP-2.00
Rot. Bonds7

About N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide

N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide (PubChem CID 22757342) has the molecular formula C4H7N5O9 and a molecular weight of 269.13 g/mol. Its IUPAC name is N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide.

Molecular Properties

Compound NameN-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide
PubChem CID22757342
Molecular FormulaC4H7N5O9
Molecular Weight269.13 g/mol
Exact Mass269.02
IUPAC NameN-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide
SMILESCC(O)(N[N+](=O)[O-])C(C([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4H7N5O9/c1-4(10,5-9(17)18)2(6(11)12)3(7(13)14)8(15)16/h2-3,5,10H,1H3
InChIKeyZKDRLRYQVSFZAL-UHFFFAOYSA-N
XLogP-2.00
TPSA204.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol
CID 88638581
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
3-methyl-2-nitrobutane-1,3-diol
CID 88804722
2-nitropropane-1,1,2-triol
CID 174858439
4-methyl-4-nitropentan-2-ol
CID 12028005
2-nitrobutan-2-ol
CID 87824287
1-fluoro-1-nitroethanol
CID 19069852
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
2,2-dimethylpropane trinitrate
CID 18674756
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
tris(nitric acid);propane-1,1,1-triol
CID 173173242

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide?
The IUPAC name of N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide (CID 22757342) is N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide.
What is the SMILES notation for N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide?
The canonical SMILES for N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide is CC(O)(N[N+](=O)[O-])C(C([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide?
The InChIKey is ZKDRLRYQVSFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N5O9/c1-4(10,5-9(17)18)2(6(11)12)3(7(13)14)8(15)16/h2-3,5,10H,1H3.
What are the key properties of N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide?
N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide has a molecular weight of 269.13 g/mol, XLogP of -2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3,4,4-trinitrobutan-2-yl)nitramide is sourced from PubChem (CID 22757342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).