10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline

C17H14N2O3 — CID 138972981

IUPAC10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline
SMILESCOc1ccc2c(c1)c([N+](=O)[O-])c1n2CCc2ccccc2-1
InChIInChI=1S/C17H14N2O3/c1-22-12-6-7-15-14(10-12)17(19(20)21)16-13-5-3-2-4-11(13)8-9-18(15)16/h2-7,10H,8-9H2,1H3
InChIKeyMLLASVQMMWUING-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.78
Rot. Bonds2

About 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline

10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline (PubChem CID 138972981) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline
PubChem CID138972981
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline
SMILESCOc1ccc2c(c1)c([N+](=O)[O-])c1n2CCc2ccccc2-1
InChIInChI=1S/C17H14N2O3/c1-22-12-6-7-15-14(10-12)17(19(20)21)16-13-5-3-2-4-11(13)8-9-18(15)16/h2-7,10H,8-9H2,1H3
InChIKeyMLLASVQMMWUING-UHFFFAOYSA-N
XLogP3.78
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline?
The IUPAC name of 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline (CID 138972981) is 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline.
What is the SMILES notation for 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline?
The canonical SMILES for 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline is COc1ccc2c(c1)c([N+](=O)[O-])c1n2CCc2ccccc2-1.
What is the InChIKey of 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline?
The InChIKey is MLLASVQMMWUING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-12-6-7-15-14(10-12)17(19(20)21)16-13-5-3-2-4-11(13)8-9-18(15)16/h2-7,10H,8-9H2,1H3.
What are the key properties of 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline?
10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline has a molecular weight of 294.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-12-nitro-5,6-dihydroindolo[2,1-a]isoquinoline is sourced from PubChem (CID 138972981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).