6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one

C16H14N2O6 — CID 2863981

IUPAC6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-22-12-8-7-9-13(14(12)23-2)16(19)24-15(9)17-10-5-3-4-6-11(10)18(20)21/h3-8,15,17H,1-2H3
InChIKeyVKQCDGNQTPNRPW-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.89
Rot. Bonds5

About 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one

6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one (PubChem CID 2863981) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
PubChem CID2863981
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N2O6/c1-22-12-8-7-9-13(14(12)23-2)16(19)24-15(9)17-10-5-3-4-6-11(10)18(20)21/h3-8,15,17H,1-2H3
InChIKeyVKQCDGNQTPNRPW-UHFFFAOYSA-N
XLogP2.89
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7721292
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 40851678
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one?
The IUPAC name of 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one (CID 2863981) is 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one?
The InChIKey is VKQCDGNQTPNRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-22-12-8-7-9-13(14(12)23-2)16(19)24-15(9)17-10-5-3-4-6-11(10)18(20)21/h3-8,15,17H,1-2H3.
What are the key properties of 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one?
6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one has a molecular weight of 330.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 2863981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).