5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one

C17H15NO6 — CID 133486449

IUPAC5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
SMILESCOc1cc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15NO6/c1-22-16-8-13(18(20)21)15(9-17(16)23-2)24-11-4-5-12-10(7-11)3-6-14(12)19/h4-5,7-9H,3,6H2,1-2H3
InChIKeyBRJNWEWUPKHSKD-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.53
Rot. Bonds5

About 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one

5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one (PubChem CID 133486449) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
PubChem CID133486449
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one
SMILESCOc1cc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H15NO6/c1-22-16-8-13(18(20)21)15(9-17(16)23-2)24-11-4-5-12-10(7-11)3-6-14(12)19/h4-5,7-9H,3,6H2,1-2H3
InChIKeyBRJNWEWUPKHSKD-UHFFFAOYSA-N
XLogP3.53
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methylsulfonyl-2-nitrophenoxy)-2,3-dihydroinden-1-one
CID 133486345
5-[(6-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486366
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486350
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
5-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486479
5-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 11149112
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one (CID 133486449) is 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one is COc1cc(Oc2ccc3c(c2)CCC3=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one?
The InChIKey is BRJNWEWUPKHSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-16-8-13(18(20)21)15(9-17(16)23-2)24-11-4-5-12-10(7-11)3-6-14(12)19/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one?
5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one has a molecular weight of 329.31 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-nitrophenoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 133486449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).