5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one

C16H13NO4 — CID 104982102

IUPAC5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H13NO4/c18-16-7-4-12-9-14(5-6-15(12)16)21-10-11-2-1-3-13(8-11)17(19)20/h1-3,5-6,8-9H,4,7,10H2
InChIKeySUXZYNDJIYSSRD-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.30
Rot. Bonds4

About 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one

5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one (PubChem CID 104982102) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
PubChem CID104982102
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H13NO4/c18-16-7-4-12-9-14(5-6-15(12)16)21-10-11-2-1-3-13(8-11)17(19)20/h1-3,5-6,8-9H,4,7,10H2
InChIKeySUXZYNDJIYSSRD-UHFFFAOYSA-N
XLogP3.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.30
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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Related Compounds

1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
5-[(3,5-dimethylphenyl)methoxy]-2,3-dihydroinden-1-one
CID 107684168
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698

Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one (CID 104982102) is 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(OCc3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one?
The InChIKey is SUXZYNDJIYSSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-16-7-4-12-9-14(5-6-15(12)16)21-10-11-2-1-3-13(8-11)17(19)20/h1-3,5-6,8-9H,4,7,10H2.
What are the key properties of 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one?
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one has a molecular weight of 283.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 104982102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).