2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one

C13H9NO4 — CID 71333814

IUPAC2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO4/c15-12-4-2-1-3-5-13(12)18-11-8-6-10(7-9-11)14(16)17/h1-9H
InChIKeyWEJAFMWBCVHPLG-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.75
Rot. Bonds3

About 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one

2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 71333814) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
PubChem CID71333814
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cccccc1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO4/c15-12-4-2-1-3-5-13(12)18-11-8-6-10(7-9-11)14(16)17/h1-9H
InChIKeyWEJAFMWBCVHPLG-UHFFFAOYSA-N
XLogP2.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.75
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

2-(4-nitrophenoxy)benzoic acid
CID 139059188
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
[2-(4-nitrophenoxy)phenyl]phosphonic acid
CID 170987908
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
CID 139816676
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
1-(4-nitrophenoxy)-9H-carbazole
CID 150278984
N,N-dimethyl-2-(4-nitrophenoxy)benzamide
CID 70538094
1-[2-(4-nitrophenoxy)phenyl]propan-1-amine
CID 115995641

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one (CID 71333814) is 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one is O=c1cccccc1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is WEJAFMWBCVHPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-12-4-2-1-3-5-13(12)18-11-8-6-10(7-9-11)14(16)17/h1-9H.
What are the key properties of 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one?
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 243.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71333814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).