3-isocyanocyclopenta-1,3-diene-1-carboxylic acid

C7H5NO2 — CID 58387008

IUPAC3-isocyanocyclopenta-1,3-diene-1-carboxylic acid
SMILES[C-]#[N+]C1=CCC(C(=O)O)=C1
InChIInChI=1S/C7H5NO2/c1-8-6-3-2-5(4-6)7(9)10/h3-4H,2H2,(H,9,10)
InChIKeySORXRFSNGYBASM-UHFFFAOYSA-N
MW135.12 g/mol
LogP1.20
Rot. Bonds1

About 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid

3-isocyanocyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 58387008) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-isocyanocyclopenta-1,3-diene-1-carboxylic acid
PubChem CID58387008
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name3-isocyanocyclopenta-1,3-diene-1-carboxylic acid
SMILES[C-]#[N+]C1=CCC(C(=O)O)=C1
InChIInChI=1S/C7H5NO2/c1-8-6-3-2-5(4-6)7(9)10/h3-4H,2H2,(H,9,10)
InChIKeySORXRFSNGYBASM-UHFFFAOYSA-N
XLogP1.20
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 51.20
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid (CID 58387008) is 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid is [C-]#[N+]C1=CCC(C(=O)O)=C1.
What is the InChIKey of 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is SORXRFSNGYBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2/c1-8-6-3-2-5(4-6)7(9)10/h3-4H,2H2,(H,9,10).
What are the key properties of 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid?
3-isocyanocyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 135.12 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanocyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 58387008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).