(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid

C9H11NO3 — CID 89090066

IUPAC(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CCC/C(=N/O)C1
InChIInChI=1S/C9H11NO3/c11-9(12)5-4-7-2-1-3-8(6-7)10-13/h2,4-5,13H,1,3,6H2,(H,11,12)/b5-4+,10-8-
InChIKeyCCPDJLMYHLQVHM-OOFLMXFCSA-N
MW181.19 g/mol
LogP1.57
Rot. Bonds2

About (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid

(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid (PubChem CID 89090066) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
PubChem CID89090066
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=CCC/C(=N/O)C1
InChIInChI=1S/C9H11NO3/c11-9(12)5-4-7-2-1-3-8(6-7)10-13/h2,4-5,13H,1,3,6H2,(H,11,12)/b5-4+,10-8-
InChIKeyCCPDJLMYHLQVHM-OOFLMXFCSA-N
XLogP1.57
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid (CID 89090066) is (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid is O=C(O)/C=C/C1=CCC/C(=N/O)C1.
What is the InChIKey of (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid?
The InChIKey is CCPDJLMYHLQVHM-OOFLMXFCSA-N. The full InChI is InChI=1S/C9H11NO3/c11-9(12)5-4-7-2-1-3-8(6-7)10-13/h2,4-5,13H,1,3,6H2,(H,11,12)/b5-4+,10-8-.
What are the key properties of (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid?
(E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(5Z)-5-hydroxyiminocyclohexen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 89090066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).