(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C16H14N2O7 — CID 7721292

IUPAC(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N2O7/c1-23-12-6-4-9-13(14(12)24-2)16(20)25-15(9)17-10-7-8(18(21)22)3-5-11(10)19/h3-7,15,17,19H,1-2H3/t15-/m0/s1
InChIKeyVODTUICCECVDQV-HNNXBMFYSA-N
MW346.30 g/mol
LogP2.60
Rot. Bonds5

About (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 7721292) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID7721292
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14N2O7/c1-23-12-6-4-9-13(14(12)24-2)16(20)25-15(9)17-10-7-8(18(21)22)3-5-11(10)19/h3-7,15,17,19H,1-2H3/t15-/m0/s1
InChIKeyVODTUICCECVDQV-HNNXBMFYSA-N
XLogP2.60
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
CID 2863981
(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 40851678
3-(2-hydroxy-5-nitroanilino)-6,7-didehydro-3H-2-benzofuran-1-one
CID 45029852
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
(3S)-6,7-dimethoxy-3-[(6-methyl-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 712003
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
N'-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-2-hydroxybenzohydrazide
CID 7657917

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 7721292) is (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is VODTUICCECVDQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-23-12-6-4-9-13(14(12)24-2)16(20)25-15(9)17-10-7-8(18(21)22)3-5-11(10)19/h3-7,15,17,19H,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 346.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-hydroxy-5-nitroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 7721292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).