6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)

C10H22N4O11 — CID 87323182

IUPAC6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)
SMILESCCC(C(C)CC(O)C(CC)[N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C10H20N2O5.2HNO3/c1-4-8(11(14)15)7(3)6-10(13)9(5-2)12(16)17;2*2-1(3)4/h7-10,13H,4-6H2,1-3H3;2*(H,2,3,4)
InChIKeyIBEGZLSEFSBZTQ-UHFFFAOYSA-N
MW374.30 g/mol
LogP0.79
Rot. Bonds8

About 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)

6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid) (PubChem CID 87323182) has the molecular formula C10H22N4O11 and a molecular weight of 374.30 g/mol. Its IUPAC name is 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid).

Molecular Properties

Compound Name6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)
PubChem CID87323182
Molecular FormulaC10H22N4O11
Molecular Weight374.30 g/mol
Exact Mass374.13
IUPAC Name6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)
SMILESCCC(C(C)CC(O)C(CC)[N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C10H20N2O5.2HNO3/c1-4-8(11(14)15)7(3)6-10(13)9(5-2)12(16)17;2*2-1(3)4/h7-10,13H,4-6H2,1-3H3;2*(H,2,3,4)
InChIKeyIBEGZLSEFSBZTQ-UHFFFAOYSA-N
XLogP0.79
TPSA233.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

(2R)-3-nitropentan-2-ol
CID 57147135
2-methylbutane;nitric acid
CID 158412732
6,9,12-trinitroicosane-7,10,13-triol
CID 141354802
butane-1,2-diol;bis(nitric acid)
CID 86200178
1-aminoethanol;bis(nitric acid)
CID 173099484
5-nitrooctan-4-ol
CID 22274844
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
4-nitrononan-3-ol
CID 22000524
(4R,5R)-2-methyl-4-nitrotridecan-5-ol
CID 15531597
(Z)-13,16-dihydroxy-12,15-dinitrooctadec-9-enal
CID 90092302
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)?
The IUPAC name of 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid) (CID 87323182) is 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid).
What is the SMILES notation for 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)?
The canonical SMILES for 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid) is CCC(C(C)CC(O)C(CC)[N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)?
The InChIKey is IBEGZLSEFSBZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O5.2HNO3/c1-4-8(11(14)15)7(3)6-10(13)9(5-2)12(16)17;2*2-1(3)4/h7-10,13H,4-6H2,1-3H3;2*(H,2,3,4).
What are the key properties of 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid)?
6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid) has a molecular weight of 374.30 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,7-dinitrononan-4-ol;bis(nitric acid) is sourced from PubChem (CID 87323182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).