2,5,6-trimethyl-2,6-dinitroheptan-3-ol

C10H20N2O5 — CID 58308991

IUPAC2,5,6-trimethyl-2,6-dinitroheptan-3-ol
SMILESCC(CC(O)C(C)(C)[N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C10H20N2O5/c1-7(9(2,3)11(14)15)6-8(13)10(4,5)12(16)17/h7-8,13H,6H2,1-5H3
InChIKeySPQRKHZJYHUBGE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.48
Rot. Bonds6

About 2,5,6-trimethyl-2,6-dinitroheptan-3-ol

2,5,6-trimethyl-2,6-dinitroheptan-3-ol (PubChem CID 58308991) has the molecular formula C10H20N2O5 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,5,6-trimethyl-2,6-dinitroheptan-3-ol.

Molecular Properties

Compound Name2,5,6-trimethyl-2,6-dinitroheptan-3-ol
PubChem CID58308991
Molecular FormulaC10H20N2O5
Molecular Weight248.28 g/mol
Exact Mass248.14
IUPAC Name2,5,6-trimethyl-2,6-dinitroheptan-3-ol
SMILESCC(CC(O)C(C)(C)[N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C10H20N2O5/c1-7(9(2,3)11(14)15)6-8(13)10(4,5)12(16)17/h7-8,13H,6H2,1-5H3
InChIKeySPQRKHZJYHUBGE-UHFFFAOYSA-N
XLogP1.48
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.48
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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Related Compounds

4-methyl-4-nitropentan-2-ol
CID 12028005
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
(Z)-2-methyl-2-nitrododec-9-en-3-ol
CID 24976754
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
2-bromo-2-nitropentan-3-ol
CID 87280074
2-nitropropane-1,1,2-triol
CID 174858439
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786
(2R)-3-nitrobutan-2-ol
CID 57132293
1-fluoro-1-nitroethanol
CID 19069852
3-chloro-1,1-dinitropropane-1,2-diol
CID 71411031
magnesium;propan-2-ol;dinitrate
CID 172773063

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-2,6-dinitroheptan-3-ol?
The IUPAC name of 2,5,6-trimethyl-2,6-dinitroheptan-3-ol (CID 58308991) is 2,5,6-trimethyl-2,6-dinitroheptan-3-ol.
What is the SMILES notation for 2,5,6-trimethyl-2,6-dinitroheptan-3-ol?
The canonical SMILES for 2,5,6-trimethyl-2,6-dinitroheptan-3-ol is CC(CC(O)C(C)(C)[N+](=O)[O-])C(C)(C)[N+](=O)[O-].
What is the InChIKey of 2,5,6-trimethyl-2,6-dinitroheptan-3-ol?
The InChIKey is SPQRKHZJYHUBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5/c1-7(9(2,3)11(14)15)6-8(13)10(4,5)12(16)17/h7-8,13H,6H2,1-5H3.
What are the key properties of 2,5,6-trimethyl-2,6-dinitroheptan-3-ol?
2,5,6-trimethyl-2,6-dinitroheptan-3-ol has a molecular weight of 248.28 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-2,6-dinitroheptan-3-ol is sourced from PubChem (CID 58308991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).