2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran

C28H20N4O6 — CID 157129388

IUPAC2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
SMILESNc1ccc(-c2cc3cc(N)ccc3o2)cc1.O=[N+]([O-])c1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C14H8N2O5.C14H12N2O/c17-15(18)11-3-1-9(2-4-11)14-8-10-7-12(16(19)20)5-6-13(10)21-14;15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8H;1-8H,15-16H2
InChIKeyAIWOINDANZDRIC-UHFFFAOYSA-N
MW508.49 g/mol
LogP7.18
Rot. Bonds4

About 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran

2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran (PubChem CID 157129388) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
PubChem CID157129388
Molecular FormulaC28H20N4O6
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Name2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
SMILESNc1ccc(-c2cc3cc(N)ccc3o2)cc1.O=[N+]([O-])c1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1
InChIInChI=1S/C14H8N2O5.C14H12N2O/c17-15(18)11-3-1-9(2-4-11)14-8-10-7-12(16(19)20)5-6-13(10)21-14;15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8H;1-8H,15-16H2
InChIKeyAIWOINDANZDRIC-UHFFFAOYSA-N
XLogP7.18
TPSA164.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-(4-nitrophenyl)-1-benzofuran
CID 638459
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
8-nitrotetracen-2-amine
CID 101022943
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
2-(4-nitrophenyl)chromen-4-one
CID 622510
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
CID 82046626
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran?
The IUPAC name of 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran (CID 157129388) is 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran.
What is the SMILES notation for 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran?
The canonical SMILES for 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran is Nc1ccc(-c2cc3cc(N)ccc3o2)cc1.O=[N+]([O-])c1ccc(-c2cc3cc([N+](=O)[O-])ccc3o2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran?
The InChIKey is AIWOINDANZDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O5.C14H12N2O/c17-15(18)11-3-1-9(2-4-11)14-8-10-7-12(16(19)20)5-6-13(10)21-14;15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8H;1-8H,15-16H2.
What are the key properties of 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran?
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran has a molecular weight of 508.49 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran is sourced from PubChem (CID 157129388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).