(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one

C9H6ClNO2 — CID 91621228

IUPAC(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
SMILESO=C1/C(=N/O)Cc2ccc(Cl)cc21
InChIInChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(11-13)9(12)7(5)4-6/h1-2,4,13H,3H2/b11-8+
InChIKeyOSVSWKWPKNVUJM-DHZHZOJOSA-N
MW195.61 g/mol
LogP1.91
Rot. Bonds

About (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one

(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one (PubChem CID 91621228) has the molecular formula C9H6ClNO2 and a molecular weight of 195.61 g/mol. Its IUPAC name is (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
PubChem CID91621228
Molecular FormulaC9H6ClNO2
Molecular Weight195.61 g/mol
Exact Mass195.01
IUPAC Name(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
SMILESO=C1/C(=N/O)Cc2ccc(Cl)cc21
InChIInChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(11-13)9(12)7(5)4-6/h1-2,4,13H,3H2/b11-8+
InChIKeyOSVSWKWPKNVUJM-DHZHZOJOSA-N
XLogP1.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one?
The IUPAC name of (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one (CID 91621228) is (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one.
What is the SMILES notation for (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one?
The canonical SMILES for (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one is O=C1/C(=N/O)Cc2ccc(Cl)cc21.
What is the InChIKey of (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one?
The InChIKey is OSVSWKWPKNVUJM-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H6ClNO2/c10-6-2-1-5-3-8(11-13)9(12)7(5)4-6/h1-2,4,13H,3H2/b11-8+.
What are the key properties of (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one?
(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one has a molecular weight of 195.61 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-chloro-2-hydroxyimino-3H-inden-1-one is sourced from PubChem (CID 91621228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).