(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

C17H15N3O6 — CID 19157193

IUPAC(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C17H15N3O6/c1-9-14-12(6-3-7-13(14)26-15(9)17(22)23)18-19-16(21)10-4-2-5-11(8-10)20(24)25/h2,4-5,8H,3,6-7H2,1H3,(H,19,21)(H,22,23)/b18-12+
InChIKeyLUGVJOXIWIBVNX-LDADJPATSA-N
MW357.32 g/mol
LogP2.66
Rot. Bonds4

About (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid

(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (PubChem CID 19157193) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
PubChem CID19157193
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C17H15N3O6/c1-9-14-12(6-3-7-13(14)26-15(9)17(22)23)18-19-16(21)10-4-2-5-11(8-10)20(24)25/h2,4-5,8H,3,6-7H2,1H3,(H,19,21)(H,22,23)/b18-12+
InChIKeyLUGVJOXIWIBVNX-LDADJPATSA-N
XLogP2.66
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.66
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

phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157202
N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157179
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157157
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157219
(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
3-methyl-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155498
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156542
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid (CID 19157193) is (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2.
What is the InChIKey of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
The InChIKey is LUGVJOXIWIBVNX-LDADJPATSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-9-14-12(6-3-7-13(14)26-15(9)17(22)23)18-19-16(21)10-4-2-5-11(8-10)20(24)25/h2,4-5,8H,3,6-7H2,1H3,(H,19,21)(H,22,23)/b18-12+.
What are the key properties of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid?
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 19157193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).