3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol

C15H25NO3 — CID 18323402

IUPAC3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
SMILESCC(C)C(C)(O)C12CC3CC(CC([N+](=O)[O-])(C3)C1)C2
InChIInChI=1S/C15H25NO3/c1-10(2)13(3,17)14-5-11-4-12(6-14)8-15(7-11,9-14)16(18)19/h10-12,17H,4-9H2,1-3H3
InChIKeyZAYQDOFVBWCWKM-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.01
Rot. Bonds3

About 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol

3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol (PubChem CID 18323402) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
PubChem CID18323402
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol
SMILESCC(C)C(C)(O)C12CC3CC(CC([N+](=O)[O-])(C3)C1)C2
InChIInChI=1S/C15H25NO3/c1-10(2)13(3,17)14-5-11-4-12(6-14)8-15(7-11,9-14)16(18)19/h10-12,17H,4-9H2,1-3H3
InChIKeyZAYQDOFVBWCWKM-UHFFFAOYSA-N
XLogP3.01
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol?
The IUPAC name of 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol (CID 18323402) is 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol.
What is the SMILES notation for 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol?
The canonical SMILES for 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol is CC(C)C(C)(O)C12CC3CC(CC([N+](=O)[O-])(C3)C1)C2.
What is the InChIKey of 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol?
The InChIKey is ZAYQDOFVBWCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)13(3,17)14-5-11-4-12(6-14)8-15(7-11,9-14)16(18)19/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol?
3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-nitro-1-adamantyl)butan-2-ol is sourced from PubChem (CID 18323402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).