ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate

C14H10N2O6 — CID 906182

IUPACethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3oc(=O)c([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C14H10N2O6/c1-2-21-13(17)10-5-7-8-6-11(16(19)20)14(18)22-12(8)4-3-9(7)15-10/h3-6,15H,2H2,1H3
InChIKeySXXNEOARUAKMCD-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.36
Rot. Bonds3

About ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate

ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate (PubChem CID 906182) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate
PubChem CID906182
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Nameethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3oc(=O)c([N+](=O)[O-])cc32)[nH]1
InChIInChI=1S/C14H10N2O6/c1-2-21-13(17)10-5-7-8-6-11(16(19)20)14(18)22-12(8)4-3-9(7)15-10/h3-6,15H,2H2,1H3
InChIKeySXXNEOARUAKMCD-UHFFFAOYSA-N
XLogP2.36
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate?
The IUPAC name of ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate (CID 906182) is ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate.
What is the SMILES notation for ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate?
The canonical SMILES for ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate is CCOC(=O)c1cc2c(ccc3oc(=O)c([N+](=O)[O-])cc32)[nH]1.
What is the InChIKey of ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate?
The InChIKey is SXXNEOARUAKMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c1-2-21-13(17)10-5-7-8-6-11(16(19)20)14(18)22-12(8)4-3-9(7)15-10/h3-6,15H,2H2,1H3.
What are the key properties of ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate?
ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate has a molecular weight of 302.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-nitro-7-oxo-3H-pyrano[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 906182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).