(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one

C9H8ClNO2 — CID 172922969

IUPAC(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one
SMILESO=C1/C(=N/O)CC2=CC(Cl)=CCC12
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(11-13)9(7)12/h1,3,7,13H,2,4H2/b11-8+
InChIKeyGFXTZRSZDJOVIC-DHZHZOJOSA-N
MW197.62 g/mol
LogP1.86
Rot. Bonds

About (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one

(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one (PubChem CID 172922969) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one
PubChem CID172922969
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one
SMILESO=C1/C(=N/O)CC2=CC(Cl)=CCC12
InChIInChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(11-13)9(7)12/h1,3,7,13H,2,4H2/b11-8+
InChIKeyGFXTZRSZDJOVIC-DHZHZOJOSA-N
XLogP1.86
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 51.86
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)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one?
The IUPAC name of (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one (CID 172922969) is (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one.
What is the SMILES notation for (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one?
The canonical SMILES for (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one is O=C1/C(=N/O)CC2=CC(Cl)=CCC12.
What is the InChIKey of (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one?
The InChIKey is GFXTZRSZDJOVIC-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(11-13)9(7)12/h1,3,7,13H,2,4H2/b11-8+.
What are the key properties of (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one?
(2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one has a molecular weight of 197.62 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-hydroxyimino-7,7a-dihydro-3H-inden-1-one is sourced from PubChem (CID 172922969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).