3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol

C15H10N2O4 — CID 135687010

IUPAC3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol
SMILES[H]/N=C(\c1ccccc1)c1c(O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N2O4/c16-14(9-4-2-1-3-5-9)13-11-8-10(17(19)20)6-7-12(11)21-15(13)18/h1-8,16,18H/b16-14+
InChIKeyCETMIWYJXJFHDV-JQIJEIRASA-N
MW282.25 g/mol
LogP3.46
Rot. Bonds3

About 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol

3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol (PubChem CID 135687010) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol.

Molecular Properties

Compound Name3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol
PubChem CID135687010
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol
SMILES[H]/N=C(\c1ccccc1)c1c(O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H10N2O4/c16-14(9-4-2-1-3-5-9)13-11-8-10(17(19)20)6-7-12(11)21-15(13)18/h1-8,16,18H/b16-14+
InChIKeyCETMIWYJXJFHDV-JQIJEIRASA-N
XLogP3.46
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
CID 135580954
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
CID 135511712
dibenzofuran-2-yl(phenyl)methanimine
CID 167230325
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
(9-methyl-6-nitrocarbazol-3-yl)-(2-methylphenyl)methanimine
CID 90305167
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387

Frequently Asked Questions

What is the IUPAC name of 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol?
The IUPAC name of 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol (CID 135687010) is 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol.
What is the SMILES notation for 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol?
The canonical SMILES for 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol is [H]/N=C(\c1ccccc1)c1c(O)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol?
The InChIKey is CETMIWYJXJFHDV-JQIJEIRASA-N. The full InChI is InChI=1S/C15H10N2O4/c16-14(9-4-2-1-3-5-9)13-11-8-10(17(19)20)6-7-12(11)21-15(13)18/h1-8,16,18H/b16-14+.
What are the key properties of 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol?
3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol has a molecular weight of 282.25 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenecarboximidoyl)-5-nitro-1-benzofuran-2-ol is sourced from PubChem (CID 135687010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).