(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one

C21H14N2O4 — CID 5291212

IUPAC(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O4/c24-21-16(13-20(27-21)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(14-18)23(25)26/h1-14H/b16-12-
InChIKeyPRTMYWRGTVWJRN-VBKFSLOCSA-N
MW358.35 g/mol
LogP4.37
Rot. Bonds4

About (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one

(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one (PubChem CID 5291212) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one
PubChem CID5291212
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one
SMILESO=C1OC(c2ccccc2)=C/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O4/c24-21-16(13-20(27-21)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(14-18)23(25)26/h1-14H/b16-12-
InChIKeyPRTMYWRGTVWJRN-VBKFSLOCSA-N
XLogP4.37
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one?
The IUPAC name of (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one (CID 5291212) is (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one.
What is the SMILES notation for (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one?
The canonical SMILES for (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one is O=C1OC(c2ccccc2)=C/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one?
The InChIKey is PRTMYWRGTVWJRN-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-21-16(13-20(27-21)15-6-2-1-3-7-15)12-17-10-5-11-22(17)18-8-4-9-19(14-18)23(25)26/h1-14H/b16-12-.
What are the key properties of (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one?
(3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one has a molecular weight of 358.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-5-phenylfuran-2-one is sourced from PubChem (CID 5291212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).