sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate

C11H9N2NaO2 — CID 20731528

IUPACsodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate
SMILESCN1C(=O)/C(=C\[O-])N=C1c1ccccc1.[Na+]
InChIInChI=1S/C11H10N2O2.Na/c1-13-10(8-5-3-2-4-6-8)12-9(7-14)11(13)15;/h2-7,14H,1H3;/q;+1/p-1/b9-7+;
InChIKeyDTLCITQLYRTCJQ-BXTVWIJMSA-M
MW224.20 g/mol
LogP-2.89
Rot. Bonds1

About sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate

sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate (PubChem CID 20731528) has the molecular formula C11H9N2NaO2 and a molecular weight of 224.20 g/mol. Its IUPAC name is sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate.

Molecular Properties

Compound Namesodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate
PubChem CID20731528
Molecular FormulaC11H9N2NaO2
Molecular Weight224.20 g/mol
Exact Mass224.06
IUPAC Namesodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate
SMILESCN1C(=O)/C(=C\[O-])N=C1c1ccccc1.[Na+]
InChIInChI=1S/C11H10N2O2.Na/c1-13-10(8-5-3-2-4-6-8)12-9(7-14)11(13)15;/h2-7,14H,1H3;/q;+1/p-1/b9-7+;
InChIKeyDTLCITQLYRTCJQ-BXTVWIJMSA-M
XLogP-2.89
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 5-2.89
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

(5Z)-5-(ethoxymethylidene)-3-methyl-2-phenylimidazol-4-one
CID 59921584
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 46898573
(4Z)-4-benzylidene-5-oxo-2-phenylimidazole-1-carboxamide
CID 11543853
5-benzylidene-3-(4-ethoxyphenyl)-2-phenylimidazol-4-one
CID 1003359
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-[(4E)-4-[(4-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]ethyl]-2-phenylimidazol-4-one
CID 6532748
[(4Z)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl] 4-methoxybenzenesulfonate
CID 6478456
(5E)-5-[[6-[2-hydroxyethyl(methyl)amino]-7-methyl-7,7a-dihydro-1-benzothiophen-2-yl]methylidene]-3-methyl-2-phenylimidazol-4-one
CID 145445257
4-[(4E)-4-benzylidene-5-oxo-2-phenylimidazol-1-yl]benzenesulfonamide
CID 164620800
1,2-dimethyl-3-phenyl-5H-1,2,4-triazin-6-one
CID 10954650
(5E)-5-ethylidene-2-phenyl-3-(pyridin-4-ylmethyl)imidazol-4-one
CID 70681332
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971

Frequently Asked Questions

What is the IUPAC name of sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate?
The IUPAC name of sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate (CID 20731528) is sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate.
What is the SMILES notation for sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate?
The canonical SMILES for sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate is CN1C(=O)/C(=C\[O-])N=C1c1ccccc1.[Na+].
What is the InChIKey of sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate?
The InChIKey is DTLCITQLYRTCJQ-BXTVWIJMSA-M. The full InChI is InChI=1S/C11H10N2O2.Na/c1-13-10(8-5-3-2-4-6-8)12-9(7-14)11(13)15;/h2-7,14H,1H3;/q;+1/p-1/b9-7+;.
What are the key properties of sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate?
sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate has a molecular weight of 224.20 g/mol, XLogP of -2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-(1-methyl-5-oxo-2-phenylimidazol-4-ylidene)methanolate is sourced from PubChem (CID 20731528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).