sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate

C11H9NaO3 — CID 75356207

IUPACsodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
SMILESCOc1ccc2c(c1)C(=O)/C(=C\[O-])C2.[Na+]
InChIInChI=1S/C11H10O3.Na/c1-14-9-3-2-7-4-8(6-12)11(13)10(7)5-9;/h2-3,5-6,12H,4H2,1H3;/q;+1/p-1/b8-6-;
InChIKeyJMIGKKUFLUGTGM-PHZXCRFESA-M
MW212.18 g/mol
LogP-2.32
Rot. Bonds1

About sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate

sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate (PubChem CID 75356207) has the molecular formula C11H9NaO3 and a molecular weight of 212.18 g/mol. Its IUPAC name is sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate.

Molecular Properties

Compound Namesodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
PubChem CID75356207
Molecular FormulaC11H9NaO3
Molecular Weight212.18 g/mol
Exact Mass212.04
IUPAC Namesodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate
SMILESCOc1ccc2c(c1)C(=O)/C(=C\[O-])C2.[Na+]
InChIInChI=1S/C11H10O3.Na/c1-14-9-3-2-7-4-8(6-12)11(13)10(7)5-9;/h2-3,5-6,12H,4H2,1H3;/q;+1/p-1/b8-6-;
InChIKeyJMIGKKUFLUGTGM-PHZXCRFESA-M
XLogP-2.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethoxyphenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 54264295
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-5-methoxy-3H-inden-1-one
CID 53315284
(2E)-2-[(4-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 58855563
1,2,3,4,7-pentamethoxy-10H-anthracen-9-one
CID 141406927
(2Z)-2-[(4-chlorophenyl)methylidene]-7-methoxy-3,4-dihydronaphthalen-1-one
CID 6048945
2-[(3-chlorophenyl)methylidene]-5-methoxy-3H-inden-1-one
CID 175387441
2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one
CID 178159409
2-[(1-benzylpyridin-1-ium-3-yl)methylidene]-6-methoxy-3H-inden-1-one bromide
CID 178159408
1-amino-7-methoxy-4H-isoquinolin-3-one
CID 58443117

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate?
The IUPAC name of sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate (CID 75356207) is sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate.
What is the SMILES notation for sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate?
The canonical SMILES for sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate is COc1ccc2c(c1)C(=O)/C(=C\[O-])C2.[Na+].
What is the InChIKey of sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate?
The InChIKey is JMIGKKUFLUGTGM-PHZXCRFESA-M. The full InChI is InChI=1S/C11H10O3.Na/c1-14-9-3-2-7-4-8(6-12)11(13)10(7)5-9;/h2-3,5-6,12H,4H2,1H3;/q;+1/p-1/b8-6-;.
What are the key properties of sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate?
sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate has a molecular weight of 212.18 g/mol, XLogP of -2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-(5-methoxy-3-oxo-1H-inden-2-ylidene)methanolate is sourced from PubChem (CID 75356207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).