3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid

C7H10N2O4 — CID 137229449

IUPAC3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=NO)C(=NO)C1
InChIInChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)
InChIKeyXTUWIUSNRYULFL-UHFFFAOYSA-N
MW186.17 g/mol
LogP0.53
Rot. Bonds1

About 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid

3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid (PubChem CID 137229449) has the molecular formula C7H10N2O4 and a molecular weight of 186.17 g/mol. Its IUPAC name is 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid
PubChem CID137229449
Molecular FormulaC7H10N2O4
Molecular Weight186.17 g/mol
Exact Mass186.06
IUPAC Name3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=NO)C(=NO)C1
InChIInChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11)
InChIKeyXTUWIUSNRYULFL-UHFFFAOYSA-N
XLogP0.53
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid (CID 137229449) is 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(=NO)C(=NO)C1.
What is the InChIKey of 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid?
The InChIKey is XTUWIUSNRYULFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4/c10-7(11)4-1-2-5(8-12)6(3-4)9-13/h4,12-13H,1-3H2,(H,10,11).
What are the key properties of 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid?
3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid has a molecular weight of 186.17 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hydroxyimino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137229449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).