2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C25H15N3O5 — CID 3595524

IUPAC2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H15N3O5/c26-13-19-23(16-7-3-1-4-8-16)24(17-9-5-2-6-10-17)33-25(19)27-14-18-11-21-22(32-15-31-21)12-20(18)28(29)30/h1-12,14H,15H2
InChIKeyALXRAJNZXSEGFK-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.87
Rot. Bonds5

About 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 3595524) has the molecular formula C25H15N3O5 and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID3595524
Molecular FormulaC25H15N3O5
Molecular Weight437.41 g/mol
Exact Mass437.10
IUPAC Name2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESN#Cc1c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H15N3O5/c26-13-19-23(16-7-3-1-4-8-16)24(17-9-5-2-6-10-17)33-25(19)27-14-18-11-21-22(32-15-31-21)12-20(18)28(29)30/h1-12,14H,15H2
InChIKeyALXRAJNZXSEGFK-UHFFFAOYSA-N
XLogP5.87
TPSA110.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.87
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 3595524) is 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is N#Cc1c(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is ALXRAJNZXSEGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O5/c26-13-19-23(16-7-3-1-4-8-16)24(17-9-5-2-6-10-17)33-25(19)27-14-18-11-21-22(32-15-31-21)12-20(18)28(29)30/h1-12,14H,15H2.
What are the key properties of 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 437.41 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 3595524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).