4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid

C9H11NO2 — CID 123881530

IUPAC4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid
SMILES[C-]#[N+]C12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C9H11NO2/c1-10-9-4-2-8(6-9,3-5-9)7(11)12/h2-6H2,(H,11,12)
InChIKeyZHNOGLPGKDUMKI-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.69
Rot. Bonds1

About 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid

4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 123881530) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID123881530
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid
SMILES[C-]#[N+]C12CCC(C(=O)O)(CC1)C2
InChIInChI=1S/C9H11NO2/c1-10-9-4-2-8(6-9,3-5-9)7(11)12/h2-6H2,(H,11,12)
InChIKeyZHNOGLPGKDUMKI-UHFFFAOYSA-N
XLogP1.69
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
5-bromobicyclo[3.3.1]nonane-1-carboxylic acid
CID 3119469
4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146565108
2-oxobicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 141297338
4-cyanobicyclo[2.1.1]hexane-1-carboxylic acid;ethane
CID 166099780
7-acetyladamantane-1,3,5-tricarboxylic acid
CID 18323311
4-(3-methyl-2-oxoimidazolidin-1-yl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 118753937
4-nitrobicyclo[2.2.2]octane-1-carboxylic acid
CID 86004809
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
1-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 21202810
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
4-isocyanoadamantane-1-carboxylic acid
CID 87472611

Frequently Asked Questions

What is the IUPAC name of 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid (CID 123881530) is 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid is [C-]#[N+]C12CCC(C(=O)O)(CC1)C2.
What is the InChIKey of 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is ZHNOGLPGKDUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-9-4-2-8(6-9,3-5-9)7(11)12/h2-6H2,(H,11,12).
What are the key properties of 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid?
4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanobicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 123881530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).