(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one

C19H11NO4 — CID 827752

IUPAC(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C(\c2cccc3ccccc23)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H11NO4/c21-19-16-10-4-3-9-15(16)18(24-19)17(20(22)23)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H/b18-17+
InChIKeyRNFNTHSUWQWBCK-ISLYRVAYSA-N
MW317.30 g/mol
LogP4.11
Rot. Bonds2

About (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one

(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one (PubChem CID 827752) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one
PubChem CID827752
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one
SMILESO=C1O/C(=C(\c2cccc3ccccc23)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H11NO4/c21-19-16-10-4-3-9-15(16)18(24-19)17(20(22)23)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H/b18-17+
InChIKeyRNFNTHSUWQWBCK-ISLYRVAYSA-N
XLogP4.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-Nitrobenzylidene)isobenzofuran-1(3H)-one
CID 909842
(10E)-10-[(4-nitrophenyl)methylidene]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene-3,9-dione
CID 5468620
3-[(2,4-Dimethylphenyl)nitromethylene]isobenzofuran-1-one
CID 766400
(3Z)-3-[(4-ethylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 793623
(3E)-3-[nitro-(2,4,5-trimethylphenyl)methylidene]-2-benzofuran-1-one
CID 793671
4-Nitrobenzyl 1-naphthoate
CID 799704
3-[(4-Methylphenyl)nitromethylene]isobenzofuran-1-one
CID 830870
3-(Nitrophenylmethylene)isobenzofuran-1-one
CID 834645
(3E)-3-[(3,5-dimethylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 846183
(3E)-3-[(2-methylphenyl)-nitromethylidene]-2-benzofuran-1-one
CID 1573724
3-[(2,5-Dimethylphenyl)nitromethylene]isobenzofuran-1-one
CID 1609368
1H-Inden-1-one, 3-[(3-nitrobenzoyl)oxy]-2-phenyl-
CID 591471

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one (CID 827752) is (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one is O=C1O/C(=C(\c2cccc3ccccc23)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one?
The InChIKey is RNFNTHSUWQWBCK-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-19-16-10-4-3-9-15(16)18(24-19)17(20(22)23)14-11-5-7-12-6-1-2-8-13(12)14/h1-11H/b18-17+.
What are the key properties of (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one?
(3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one has a molecular weight of 317.30 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[naphthalen-1-yl(nitro)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 827752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).