(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C16H14N4O8 — CID 40851678

IUPAC(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O8/c1-26-12-6-4-9-13(14(12)27-2)16(21)28-15(9)18-17-10-5-3-8(19(22)23)7-11(10)20(24)25/h3-7,15,17-18H,1-2H3/t15-/m0/s1
InChIKeyQJTOZWJPNDHZEC-HNNXBMFYSA-N
MW390.31 g/mol
LogP2.31
Rot. Bonds7

About (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 40851678) has the molecular formula C16H14N4O8 and a molecular weight of 390.31 g/mol. Its IUPAC name is (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID40851678
Molecular FormulaC16H14N4O8
Molecular Weight390.31 g/mol
Exact Mass390.08
IUPAC Name(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O8/c1-26-12-6-4-9-13(14(12)27-2)16(21)28-15(9)18-17-10-5-3-8(19(22)23)7-11(10)20(24)25/h3-7,15,17-18H,1-2H3/t15-/m0/s1
InChIKeyQJTOZWJPNDHZEC-HNNXBMFYSA-N
XLogP2.31
TPSA155.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
6,7-dimethoxy-3-(2-nitroanilino)-3H-2-benzofuran-1-one
CID 2863981
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
2-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]-4-nitrophenolate
CID 7391963
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
4-bromo-N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)benzohydrazide
CID 4763419
(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
(3S)-3-(2,3-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657758
N'-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-methoxybenzohydrazide
CID 4763408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 40851678) is (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is QJTOZWJPNDHZEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N4O8/c1-26-12-6-4-9-13(14(12)27-2)16(21)28-15(9)18-17-10-5-3-8(19(22)23)7-11(10)20(24)25/h3-7,15,17-18H,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 390.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,4-dinitrophenyl)hydrazinyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 40851678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).