2-methyl-5-nitro-1H-indole-3-carbaldehyde

C10H8N2O3 — CID 609359

IUPAC2-methyl-5-nitro-1H-indole-3-carbaldehyde
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1C=O
InChIInChI=1S/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3
InChIKeyIKBFYOQMSYXGBI-UHFFFAOYSA-N
MW204.19 g/mol
LogP2.20
Rot. Bonds2

About 2-methyl-5-nitro-1H-indole-3-carbaldehyde

2-methyl-5-nitro-1H-indole-3-carbaldehyde (PubChem CID 609359) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2-methyl-5-nitro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-nitro-1H-indole-3-carbaldehyde
PubChem CID609359
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name2-methyl-5-nitro-1H-indole-3-carbaldehyde
SMILESCc1[nH]c2ccc([N+](=O)[O-])cc2c1C=O
InChIInChI=1S/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3
InChIKeyIKBFYOQMSYXGBI-UHFFFAOYSA-N
XLogP2.20
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-5-nitro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-nitro-1H-indole-3-carbaldehyde (CID 609359) is 2-methyl-5-nitro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-nitro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-nitro-1H-indole-3-carbaldehyde is Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C=O.
What is the InChIKey of 2-methyl-5-nitro-1H-indole-3-carbaldehyde?
The InChIKey is IKBFYOQMSYXGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-6-9(5-13)8-4-7(12(14)15)2-3-10(8)11-6/h2-5,11H,1H3.
What are the key properties of 2-methyl-5-nitro-1H-indole-3-carbaldehyde?
2-methyl-5-nitro-1H-indole-3-carbaldehyde has a molecular weight of 204.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).