2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol

C15H10N2O3S — CID 3284301

IUPAC2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc(/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C15H10N2O3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-16-10-5-7-11(8-6-10)17(19)20/h1-9,18H/b16-9+
InChIKeyNURSQFREWRXRAM-CXUHLZMHSA-N
MW298.32 g/mol
LogP4.27
Rot. Bonds3

About 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol

2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol (PubChem CID 3284301) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol
PubChem CID3284301
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol
SMILESO=[N+]([O-])c1ccc(/N=C/c2sc3ccccc3c2O)cc1
InChIInChI=1S/C15H10N2O3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-16-10-5-7-11(8-6-10)17(19)20/h1-9,18H/b16-9+
InChIKeyNURSQFREWRXRAM-CXUHLZMHSA-N
XLogP4.27
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol (CID 3284301) is 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol is O=[N+]([O-])c1ccc(/N=C/c2sc3ccccc3c2O)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol?
The InChIKey is NURSQFREWRXRAM-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H10N2O3S/c18-15-12-3-1-2-4-13(12)21-14(15)9-16-10-5-7-11(8-6-10)17(19)20/h1-9,18H/b16-9+.
What are the key properties of 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol?
2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol has a molecular weight of 298.32 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)iminomethyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 3284301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).