[3-(trinitromethyl)-1-adamantyl]methanol

C12H17N3O7 — CID 15025051

IUPAC[3-(trinitromethyl)-1-adamantyl]methanol
SMILESO=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C12H17N3O7/c16-7-10-2-8-1-9(3-10)5-11(4-8,6-10)12(13(17)18,14(19)20)15(21)22/h8-9,16H,1-7H2
InChIKeyVLUSAFSQCKTVKA-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.05
Rot. Bonds5

About [3-(trinitromethyl)-1-adamantyl]methanol

[3-(trinitromethyl)-1-adamantyl]methanol (PubChem CID 15025051) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is [3-(trinitromethyl)-1-adamantyl]methanol.

Molecular Properties

Compound Name[3-(trinitromethyl)-1-adamantyl]methanol
PubChem CID15025051
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name[3-(trinitromethyl)-1-adamantyl]methanol
SMILESO=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C12H17N3O7/c16-7-10-2-8-1-9(3-10)5-11(4-8,6-10)12(13(17)18,14(19)20)15(21)22/h8-9,16H,1-7H2
InChIKeyVLUSAFSQCKTVKA-UHFFFAOYSA-N
XLogP1.05
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[(5S,7R)-3-(hydroxymethyl)-1-adamantyl]ethanol
CID 853564
2-(3-nitrooxy-1-adamantyl)acetic acid
CID 3542998
1-adamantylmethanol;hydrochloride
CID 141053946
2-[(5R,7R)-3-amino-1-adamantyl]acetic acid
CID 6939156
[(3S,6S)-1-tricyclo[4.3.1.13,8]undecanyl]methanol
CID 6974562
[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoroacetate
CID 58225798
2-(3-ethyl-1-adamantyl)acetic acid
CID 3855143
3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
CID 18323402
1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 58696662
[(8R)-6-tetracyclo[4.3.1.11,4.02,8]undecanyl]methanol
CID 163953655
[1-(hydroxymethyl)-3-tricyclo[3.3.1.03,7]nonanyl]carbamic acid
CID 141189897
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213

Frequently Asked Questions

What is the IUPAC name of [3-(trinitromethyl)-1-adamantyl]methanol?
The IUPAC name of [3-(trinitromethyl)-1-adamantyl]methanol (CID 15025051) is [3-(trinitromethyl)-1-adamantyl]methanol.
What is the SMILES notation for [3-(trinitromethyl)-1-adamantyl]methanol?
The canonical SMILES for [3-(trinitromethyl)-1-adamantyl]methanol is O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])C12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [3-(trinitromethyl)-1-adamantyl]methanol?
The InChIKey is VLUSAFSQCKTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c16-7-10-2-8-1-9(3-10)5-11(4-8,6-10)12(13(17)18,14(19)20)15(21)22/h8-9,16H,1-7H2.
What are the key properties of [3-(trinitromethyl)-1-adamantyl]methanol?
[3-(trinitromethyl)-1-adamantyl]methanol has a molecular weight of 315.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trinitromethyl)-1-adamantyl]methanol is sourced from PubChem (CID 15025051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).