ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate

C14H13N3O5 — CID 53277863

IUPACethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
SMILESCCOC(=O)c1c2n(c(=O)c3cc([N+](=O)[O-])ccc13)CCN2
InChIInChI=1S/C14H13N3O5/c1-2-22-14(19)11-9-4-3-8(17(20)21)7-10(9)13(18)16-6-5-15-12(11)16/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDUFIHBLPZULAQA-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.51
Rot. Bonds3

About ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate

ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate (PubChem CID 53277863) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
PubChem CID53277863
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Nameethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate
SMILESCCOC(=O)c1c2n(c(=O)c3cc([N+](=O)[O-])ccc13)CCN2
InChIInChI=1S/C14H13N3O5/c1-2-22-14(19)11-9-4-3-8(17(20)21)7-10(9)13(18)16-6-5-15-12(11)16/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDUFIHBLPZULAQA-UHFFFAOYSA-N
XLogP1.51
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?
The IUPAC name of ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate (CID 53277863) is ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate.
What is the SMILES notation for ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?
The canonical SMILES for ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate is CCOC(=O)c1c2n(c(=O)c3cc([N+](=O)[O-])ccc13)CCN2.
What is the InChIKey of ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?
The InChIKey is DUFIHBLPZULAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-2-22-14(19)11-9-4-3-8(17(20)21)7-10(9)13(18)16-6-5-15-12(11)16/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate?
ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate has a molecular weight of 303.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-5-oxo-2,3-dihydro-1H-imidazo[1,2-b]isoquinoline-10-carboxylate is sourced from PubChem (CID 53277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).