4-isocyanoadamantane-1-carboxylic acid

C12H15NO2 — CID 87472611

IUPAC4-isocyanoadamantane-1-carboxylic acid
SMILES[C-]#[N+]C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H15NO2/c1-13-10-8-2-7-3-9(10)6-12(4-7,5-8)11(14)15/h7-10H,2-6H2,(H,14,15)
InChIKeyHAYYCSHLUWHGTP-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.19
Rot. Bonds1

About 4-isocyanoadamantane-1-carboxylic acid

4-isocyanoadamantane-1-carboxylic acid (PubChem CID 87472611) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-isocyanoadamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-isocyanoadamantane-1-carboxylic acid
PubChem CID87472611
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-isocyanoadamantane-1-carboxylic acid
SMILES[C-]#[N+]C1C2CC3CC1CC(C(=O)O)(C3)C2
InChIInChI=1S/C12H15NO2/c1-13-10-8-2-7-3-9(10)6-12(4-7,5-8)11(14)15/h7-10H,2-6H2,(H,14,15)
InChIKeyHAYYCSHLUWHGTP-UHFFFAOYSA-N
XLogP2.19
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-isocyanoadamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-aminoadamantane-1-carboxylic acid;hydrochloride
CID 67549103
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
4-methoxyadamantane-1-carboxylic acid
CID 12598764
4-formamidoadamantane-1-carboxylic acid
CID 87081591
acetic acid;adamantane-1-carboxylic acid
CID 67530595
4-aminoadamantane-1-carboxylic acid;4-oxoadamantane-1-carboxylic acid
CID 159203089
7-aminotricyclo[4.3.1.13,8]undecane-3-carboxylic acid
CID 123454961
(3S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]adamantane-1-carboxylic acid
CID 66863401
(3S)-4-(3,3-dimethyl-4-oxodiazetidin-1-yl)adamantane-1-carboxylic acid
CID 123182855
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
bis(adamantane-1-carboxylic acid);iodobenzene
CID 175091348

Frequently Asked Questions

What is the IUPAC name of 4-isocyanoadamantane-1-carboxylic acid?
The IUPAC name of 4-isocyanoadamantane-1-carboxylic acid (CID 87472611) is 4-isocyanoadamantane-1-carboxylic acid.
What is the SMILES notation for 4-isocyanoadamantane-1-carboxylic acid?
The canonical SMILES for 4-isocyanoadamantane-1-carboxylic acid is [C-]#[N+]C1C2CC3CC1CC(C(=O)O)(C3)C2.
What is the InChIKey of 4-isocyanoadamantane-1-carboxylic acid?
The InChIKey is HAYYCSHLUWHGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-13-10-8-2-7-3-9(10)6-12(4-7,5-8)11(14)15/h7-10H,2-6H2,(H,14,15).
What are the key properties of 4-isocyanoadamantane-1-carboxylic acid?
4-isocyanoadamantane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanoadamantane-1-carboxylic acid is sourced from PubChem (CID 87472611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).