1-(1-adamantyl)-3-isocyanopropan-2-one

C14H19NO — CID 160962288

IUPAC1-(1-adamantyl)-3-isocyanopropan-2-one
SMILES[C-]#[N+]CC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NO/c1-15-9-13(16)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-9H2
InChIKeyVKUGSECBAWTKQX-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.08
Rot. Bonds3

About 1-(1-adamantyl)-3-isocyanopropan-2-one

1-(1-adamantyl)-3-isocyanopropan-2-one (PubChem CID 160962288) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-isocyanopropan-2-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-isocyanopropan-2-one
PubChem CID160962288
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-(1-adamantyl)-3-isocyanopropan-2-one
SMILES[C-]#[N+]CC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NO/c1-15-9-13(16)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-9H2
InChIKeyVKUGSECBAWTKQX-UHFFFAOYSA-N
XLogP3.08
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)hexan-2-one
CID 12619335
1-(1-adamantyl)propan-2-one;methane
CID 157057031
1-(1-adamantyl)nonan-2-one
CID 114966533
2-(1-adamantyl)acetic acid;2-(1-adamantyl)acetyl chloride
CID 160909108
2-(1-adamantyl)-N-oxidoacetamide
CID 2050150
N,2-bis(1-adamantyl)acetamide
CID 3906383
2-(1-adamantyl)-N-cyanoacetamide
CID 79194231
2-(1-adamantylmethyl)prop-2-eneperoxoic acid
CID 140560272
1-[2-oxo-2-(sulfinoamino)ethyl]adamantane
CID 123564830
2-(1-adamantyl)-N-(2-methoxyethoxy)acetamide
CID 79673564
methyl 2-[[2-(1-adamantyl)acetyl]amino]prop-2-enoate
CID 101073433
2-(1-adamantyl)-N-(2-chloroethyl)acetamide
CID 79986232

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-isocyanopropan-2-one?
The IUPAC name of 1-(1-adamantyl)-3-isocyanopropan-2-one (CID 160962288) is 1-(1-adamantyl)-3-isocyanopropan-2-one.
What is the SMILES notation for 1-(1-adamantyl)-3-isocyanopropan-2-one?
The canonical SMILES for 1-(1-adamantyl)-3-isocyanopropan-2-one is [C-]#[N+]CC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-isocyanopropan-2-one?
The InChIKey is VKUGSECBAWTKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-15-9-13(16)8-14-5-10-2-11(6-14)4-12(3-10)7-14/h10-12H,2-9H2.
What are the key properties of 1-(1-adamantyl)-3-isocyanopropan-2-one?
1-(1-adamantyl)-3-isocyanopropan-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-isocyanopropan-2-one is sourced from PubChem (CID 160962288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).