3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C16H14N3O5- — CID 4861025

IUPAC3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)[O-])oc2c1C(=NNc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C16H15N3O5/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23/h5-8,17H,2-4H2,1H3,(H,20,21)/p-1
InChIKeyKPEKBMQZXDJMSN-UHFFFAOYSA-M
MW328.30 g/mol
LogP2.01
Rot. Bonds4

About 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 4861025) has the molecular formula C16H14N3O5- and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID4861025
Molecular FormulaC16H14N3O5-
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)[O-])oc2c1C(=NNc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C16H15N3O5/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23/h5-8,17H,2-4H2,1H3,(H,20,21)/p-1
InChIKeyKPEKBMQZXDJMSN-UHFFFAOYSA-M
XLogP2.01
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

potassium (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159209
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 5112603
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240
(4E)-N-cyclohexyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159138
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
(4E)-N-benzyl-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159140
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-3-methyl-N'-(4-nitrobenzoyl)-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19161881
(4E)-N'-(4-methoxybenzoyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159202
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159243
(4E)-N-(2,5-dimethoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 4861025) is 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)[O-])oc2c1C(=NNc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is KPEKBMQZXDJMSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O5/c1-9-14-12(3-2-4-13(14)24-15(9)16(20)21)18-17-10-5-7-11(8-6-10)19(22)23/h5-8,17H,2-4H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4861025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).