ethyl 6-nitro-4H-indole-2-carboxylate

C11H10N2O4 — CID 67269681

IUPACethyl 6-nitro-4H-indole-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC([N+](=O)[O-])=CCC2=C1
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h4-6H,2-3H2,1H3
InChIKeyGWLONRNXFBXAMO-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.38
Rot. Bonds3

About ethyl 6-nitro-4H-indole-2-carboxylate

ethyl 6-nitro-4H-indole-2-carboxylate (PubChem CID 67269681) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 6-nitro-4H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-4H-indole-2-carboxylate
PubChem CID67269681
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Nameethyl 6-nitro-4H-indole-2-carboxylate
SMILESCCOC(=O)C1=NC2=CC([N+](=O)[O-])=CCC2=C1
InChIInChI=1S/C11H10N2O4/c1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h4-6H,2-3H2,1H3
InChIKeyGWLONRNXFBXAMO-UHFFFAOYSA-N
XLogP1.38
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-4H-indole-2-carboxylate?
The IUPAC name of ethyl 6-nitro-4H-indole-2-carboxylate (CID 67269681) is ethyl 6-nitro-4H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-nitro-4H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-nitro-4H-indole-2-carboxylate is CCOC(=O)C1=NC2=CC([N+](=O)[O-])=CCC2=C1.
What is the InChIKey of ethyl 6-nitro-4H-indole-2-carboxylate?
The InChIKey is GWLONRNXFBXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-17-11(14)10-5-7-3-4-8(13(15)16)6-9(7)12-10/h4-6H,2-3H2,1H3.
What are the key properties of ethyl 6-nitro-4H-indole-2-carboxylate?
ethyl 6-nitro-4H-indole-2-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-4H-indole-2-carboxylate is sourced from PubChem (CID 67269681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).