4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide

C17H13N3O5 — CID 174851493

IUPAC4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide
SMILESCc1coc2ccc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])c(O)c12
InChIInChI=1S/C17H13N3O5/c1-10-9-25-14-7-6-12(16(21)15(10)14)17(22)19-18-8-11-4-2-3-5-13(11)20(23)24/h2-9,21H,1H3,(H,19,22)
InChIKeyXNLRMUYWYWUUCL-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.12
Rot. Bonds4

About 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide

4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide (PubChem CID 174851493) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide
PubChem CID174851493
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide
SMILESCc1coc2ccc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])c(O)c12
InChIInChI=1S/C17H13N3O5/c1-10-9-25-14-7-6-12(16(21)15(10)14)17(22)19-18-8-11-4-2-3-5-13(11)20(23)24/h2-9,21H,1H3,(H,19,22)
InChIKeyXNLRMUYWYWUUCL-UHFFFAOYSA-N
XLogP3.12
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 5403994
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-hydroxy-3-methyl-1-benzofuran-5-carboxamide
CID 141480486
2,4-dihydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332442
3-hydroxy-N-[(E)-(2-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 6870532
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
4-hydroxy-3-methyl-N-(methylideneamino)-1-benzofuran-5-carboxamide;1,3,5-trimethylbenzene
CID 174961315
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135589445
2-[(2-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 689763

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide?
The IUPAC name of 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide (CID 174851493) is 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide.
What is the SMILES notation for 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide?
The canonical SMILES for 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide is Cc1coc2ccc(C(=O)NN=Cc3ccccc3[N+](=O)[O-])c(O)c12.
What is the InChIKey of 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide?
The InChIKey is XNLRMUYWYWUUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-10-9-25-14-7-6-12(16(21)15(10)14)17(22)19-18-8-11-4-2-3-5-13(11)20(23)24/h2-9,21H,1H3,(H,19,22).
What are the key properties of 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide?
4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-N-[(2-nitrophenyl)methylideneamino]-1-benzofuran-5-carboxamide is sourced from PubChem (CID 174851493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).