5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one

C16H9ClN4O2 — CID 54266310

IUPAC5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(-c3nn[nH]n3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H9ClN4O2/c17-11-5-6-13-12(8-11)15(22)14(23-13)7-9-1-3-10(4-2-9)16-18-20-21-19-16/h1-8H,(H,18,19,20,21)
InChIKeyRGZUHTFUQNMMHV-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.14
Rot. Bonds2

About 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one

5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 54266310) has the molecular formula C16H9ClN4O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID54266310
Molecular FormulaC16H9ClN4O2
Molecular Weight324.73 g/mol
Exact Mass324.04
IUPAC Name5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(-c3nn[nH]n3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C16H9ClN4O2/c17-11-5-6-13-12(8-11)15(22)14(23-13)7-9-1-3-10(4-2-9)16-18-20-21-19-16/h1-8H,(H,18,19,20,21)
InChIKeyRGZUHTFUQNMMHV-UHFFFAOYSA-N
XLogP3.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-5-chloro-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823460
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
5-chloro-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 3726205
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
CID 18823505
2,2-dimethyl-5-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598288
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459
(3E)-3-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]chromen-4-one
CID 15653148
(2Z)-5-chloro-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 18823473
(2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-chloro-1-benzofuran-3-one
CID 18823709
(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylic acid
CID 97033870
3,5-dichloro-N-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 78843376
(2E)-2-[(3-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 127256784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one (CID 54266310) is 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is O=C1C(=Cc2ccc(-c3nn[nH]n3)cc2)Oc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is RGZUHTFUQNMMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN4O2/c17-11-5-6-13-12(8-11)15(22)14(23-13)7-9-1-3-10(4-2-9)16-18-20-21-19-16/h1-8H,(H,18,19,20,21).
What are the key properties of 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one?
5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 324.73 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(2H-tetrazol-5-yl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 54266310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).