3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one

C18H16N2O4 — CID 6054635

IUPAC3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESCc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H16N2O4/c1-11-7-8-15(12(2)9-11)19-10-16(20(22)23)17-13-5-3-4-6-14(13)18(21)24-17/h3-10,17,19H,1-2H3/b16-10+
InChIKeyCSMQMKXQLONWMF-MHWRWJLKSA-N
MW324.34 g/mol
LogP3.75
Rot. Bonds4

About 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one

3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one (PubChem CID 6054635) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
PubChem CID6054635
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one
SMILESCc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H16N2O4/c1-11-7-8-15(12(2)9-11)19-10-16(20(22)23)17-13-5-3-4-6-14(13)18(21)24-17/h3-10,17,19H,1-2H3/b16-10+
InChIKeyCSMQMKXQLONWMF-MHWRWJLKSA-N
XLogP3.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one (CID 6054635) is 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is Cc1ccc(N/C=C(\C2OC(=O)c3ccccc32)[N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
The InChIKey is CSMQMKXQLONWMF-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11-7-8-15(12(2)9-11)19-10-16(20(22)23)17-13-5-3-4-6-14(13)18(21)24-17/h3-10,17,19H,1-2H3/b16-10+.
What are the key properties of 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one?
3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one has a molecular weight of 324.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2,4-dimethylanilino)-1-nitroethenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 6054635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).