4-hydroxy-5-nitro-1H-indole-3-carbaldehyde

C9H6N2O4 — CID 11030977

IUPAC4-hydroxy-5-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc([N+](=O)[O-])c(O)c12
InChIInChI=1S/C9H6N2O4/c12-4-5-3-10-6-1-2-7(11(14)15)9(13)8(5)6/h1-4,10,13H
InChIKeyXTVXGPBQXFOHPL-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.59
Rot. Bonds2

About 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde

4-hydroxy-5-nitro-1H-indole-3-carbaldehyde (PubChem CID 11030977) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-5-nitro-1H-indole-3-carbaldehyde
PubChem CID11030977
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name4-hydroxy-5-nitro-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2ccc([N+](=O)[O-])c(O)c12
InChIInChI=1S/C9H6N2O4/c12-4-5-3-10-6-1-2-7(11(14)15)9(13)8(5)6/h1-4,10,13H
InChIKeyXTVXGPBQXFOHPL-UHFFFAOYSA-N
XLogP1.59
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde (CID 11030977) is 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2ccc([N+](=O)[O-])c(O)c12.
What is the InChIKey of 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde?
The InChIKey is XTVXGPBQXFOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c12-4-5-3-10-6-1-2-7(11(14)15)9(13)8(5)6/h1-4,10,13H.
What are the key properties of 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde?
4-hydroxy-5-nitro-1H-indole-3-carbaldehyde has a molecular weight of 206.16 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 11030977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).