N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline

C17H15N3O3 — CID 8825958

IUPACN-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline
SMILESCCc1oc2ccccc2c1/C=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-2-16-13(12-7-3-6-10-17(12)23-16)11-18-19-14-8-4-5-9-15(14)20(21)22/h3-11,19H,2H2,1H3/b18-11-
InChIKeyJMFQKFXVKULKGQ-WQRHYEAKSA-N
MW309.33 g/mol
LogP4.35
Rot. Bonds5

About N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline

N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline (PubChem CID 8825958) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline
PubChem CID8825958
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline
SMILESCCc1oc2ccccc2c1/C=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-2-16-13(12-7-3-6-10-17(12)23-16)11-18-19-14-8-4-5-9-15(14)20(21)22/h3-11,19H,2H2,1H3/b18-11-
InChIKeyJMFQKFXVKULKGQ-WQRHYEAKSA-N
XLogP4.35
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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

N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-4-methylaniline
CID 8825966
N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]acetamide
CID 8826088
N-[(E)-(2-chloro-1H-indol-3-yl)methylideneamino]-2-nitroaniline
CID 135580611
N-[(2-ethyl-1-benzofuran-3-yl)methylidene]hydroxylamine
CID 57355898
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-nitroaniline
CID 6131807
N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-4-fluorobenzamide
CID 8825899
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
2-ethoxy-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 4097319
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline?
The IUPAC name of N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline (CID 8825958) is N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline is CCc1oc2ccccc2c1/C=N\Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline?
The InChIKey is JMFQKFXVKULKGQ-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-2-16-13(12-7-3-6-10-17(12)23-16)11-18-19-14-8-4-5-9-15(14)20(21)22/h3-11,19H,2H2,1H3/b18-11-.
What are the key properties of N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline?
N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline has a molecular weight of 309.33 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-2-nitroaniline is sourced from PubChem (CID 8825958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).