4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde

C13H8N2O4 — CID 167689657

IUPAC4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde
SMILESO=Cc1cc(C2=NCc3ccc([N+](=O)[O-])cc32)co1
InChIInChI=1S/C13H8N2O4/c16-6-11-3-9(7-19-11)13-12-4-10(15(17)18)2-1-8(12)5-14-13/h1-4,6-7H,5H2
InChIKeyWSVUMLCELDLVQC-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.35
Rot. Bonds3

About 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde

4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde (PubChem CID 167689657) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde
PubChem CID167689657
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde
SMILESO=Cc1cc(C2=NCc3ccc([N+](=O)[O-])cc32)co1
InChIInChI=1S/C13H8N2O4/c16-6-11-3-9(7-19-11)13-12-4-10(15(17)18)2-1-8(12)5-14-13/h1-4,6-7H,5H2
InChIKeyWSVUMLCELDLVQC-UHFFFAOYSA-N
XLogP2.35
TPSA85.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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CID 22640620
3-nitro-9,10-dihydrophenanthrene
CID 614448
4-(3-chlorophenyl)furan-2-carbaldehyde
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2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde?
The IUPAC name of 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde (CID 167689657) is 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde.
What is the SMILES notation for 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde?
The canonical SMILES for 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde is O=Cc1cc(C2=NCc3ccc([N+](=O)[O-])cc32)co1.
What is the InChIKey of 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde?
The InChIKey is WSVUMLCELDLVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c16-6-11-3-9(7-19-11)13-12-4-10(15(17)18)2-1-8(12)5-14-13/h1-4,6-7H,5H2.
What are the key properties of 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde?
4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde has a molecular weight of 256.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-3H-isoindol-1-yl)furan-2-carbaldehyde is sourced from PubChem (CID 167689657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).