2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one

C11H11N3O3 — CID 152782403

IUPAC2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(N=[N+]=[N-])C2
InChIInChI=1S/C11H11N3O3/c1-16-9-4-6-3-8(13-14-12)11(15)7(6)5-10(9)17-2/h4-5,8H,3H2,1-2H3
InChIKeyGHDJBVZYQSPBIR-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.12
Rot. Bonds3

About 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one

2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 152782403) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID152782403
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(N=[N+]=[N-])C2
InChIInChI=1S/C11H11N3O3/c1-16-9-4-6-3-8(13-14-12)11(15)7(6)5-10(9)17-2/h4-5,8H,3H2,1-2H3
InChIKeyGHDJBVZYQSPBIR-UHFFFAOYSA-N
XLogP2.12
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-5-methoxy-2-nitroso-2,3-dihydroinden-1-one
CID 90875418
1-azido-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 132528570
3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71367948
6-ethoxy-2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 149158752
2-[(dimethylamino)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 22755555
5,6-dimethoxy-2-(1-methylpiperidin-4-yl)-2,3-dihydroinden-1-one
CID 22311400
2-[(E)-but-2-enyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 19036380
3-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)propanoic acid
CID 14128308
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
5,6-dimethoxy-2-(3,4,5-trimethoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101493
5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460

Frequently Asked Questions

What is the IUPAC name of 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 152782403) is 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(N=[N+]=[N-])C2.
What is the InChIKey of 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is GHDJBVZYQSPBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-16-9-4-6-3-8(13-14-12)11(15)7(6)5-10(9)17-2/h4-5,8H,3H2,1-2H3.
What are the key properties of 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 233.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 152782403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).