1-carbonocyanidoylcyclohexane-1-carboxylic acid

C9H11NO3 — CID 174639194

IUPAC1-carbonocyanidoylcyclohexane-1-carboxylic acid
SMILESN#CC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C9H11NO3/c10-6-7(11)9(8(12)13)4-2-1-3-5-9/h1-5H2,(H,12,13)
InChIKeyXXIYKRTYFPYIHY-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.11
Rot. Bonds2

About 1-carbonocyanidoylcyclohexane-1-carboxylic acid

1-carbonocyanidoylcyclohexane-1-carboxylic acid (PubChem CID 174639194) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-carbonocyanidoylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-carbonocyanidoylcyclohexane-1-carboxylic acid
PubChem CID174639194
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-carbonocyanidoylcyclohexane-1-carboxylic acid
SMILESN#CC(=O)C1(C(=O)O)CCCCC1
InChIInChI=1S/C9H11NO3/c10-6-7(11)9(8(12)13)4-2-1-3-5-9/h1-5H2,(H,12,13)
InChIKeyXXIYKRTYFPYIHY-UHFFFAOYSA-N
XLogP1.11
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbonocyanidoylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-carbonocyanidoylcyclohexane-1-carboxylic acid (CID 174639194) is 1-carbonocyanidoylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-carbonocyanidoylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-carbonocyanidoylcyclohexane-1-carboxylic acid is N#CC(=O)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-carbonocyanidoylcyclohexane-1-carboxylic acid?
The InChIKey is XXIYKRTYFPYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c10-6-7(11)9(8(12)13)4-2-1-3-5-9/h1-5H2,(H,12,13).
What are the key properties of 1-carbonocyanidoylcyclohexane-1-carboxylic acid?
1-carbonocyanidoylcyclohexane-1-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonocyanidoylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174639194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).