(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one

C12H12ClNO2 — CID 70634125

IUPAC(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C\NCCO)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO2/c13-10-1-2-11-8(6-10)5-9(12(11)16)7-14-3-4-15/h1-2,6-7,14-15H,3-5H2/b9-7-
InChIKeyXSLZWFJPBKZYTL-CLFYSBASSA-N
MW237.69 g/mol
LogP1.54
Rot. Bonds3

About (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one

(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one (PubChem CID 70634125) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one
PubChem CID70634125
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C\NCCO)Cc2cc(Cl)ccc21
InChIInChI=1S/C12H12ClNO2/c13-10-1-2-11-8(6-10)5-9(12(11)16)7-14-3-4-15/h1-2,6-7,14-15H,3-5H2/b9-7-
InChIKeyXSLZWFJPBKZYTL-CLFYSBASSA-N
XLogP1.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3H-indene-1,2-dione
CID 11074006
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one
CID 86771430
5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 71870856
6-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 84619132
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
2-[(2,4-dichlorophenyl)methylidene]-3H-inden-1-one
CID 2732877
2,7-dichloro-9H-fluorene-4-carboxylic acid
CID 86222541
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
2-bromo-1-(2,7-dichloro-9H-fluoren-4-yl)ethanone
CID 71315967
4-[[(2E)-2-[(3,5-dichlorophenyl)methylidene]-1-oxo-3H-inden-5-yl]oxymethyl]benzaldehyde
CID 154934644
(2E)-5-hydroxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 10105573

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one (CID 70634125) is (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one is O=C1/C(=C\NCCO)Cc2cc(Cl)ccc21.
What is the InChIKey of (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one?
The InChIKey is XSLZWFJPBKZYTL-CLFYSBASSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-10-1-2-11-8(6-10)5-9(12(11)16)7-14-3-4-15/h1-2,6-7,14-15H,3-5H2/b9-7-.
What are the key properties of (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one?
(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one has a molecular weight of 237.69 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one is sourced from PubChem (CID 70634125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).