1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone

C14H10N2O6 — CID 9279079

IUPAC1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c1-9(17)10-6-7-14(12(8-10)16(20)21)22-13-5-3-2-4-11(13)15(18)19/h2-8H,1H3
InChIKeyXPVAHKTXQVBYDK-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.50
Rot. Bonds5

About 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone

1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone (PubChem CID 9279079) has the molecular formula C14H10N2O6 and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
PubChem CID9279079
Molecular FormulaC14H10N2O6
Molecular Weight302.24 g/mol
Exact Mass302.05
IUPAC Name1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H10N2O6/c1-9(17)10-6-7-14(12(8-10)16(20)21)22-13-5-3-2-4-11(13)15(18)19/h2-8H,1H3
InChIKeyXPVAHKTXQVBYDK-UHFFFAOYSA-N
XLogP3.50
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.50
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'}

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Related Compounds

1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
4-(4-acetyl-2-nitrophenoxy)-3-nitrobenzenesulfonamide
CID 33381315
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 62368694
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
1-[3-bromo-4-(4-methyl-2-nitrophenoxy)phenyl]ethanone
CID 62909886
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone (CID 9279079) is 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone is CC(=O)c1ccc(Oc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone?
The InChIKey is XPVAHKTXQVBYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O6/c1-9(17)10-6-7-14(12(8-10)16(20)21)22-13-5-3-2-4-11(13)15(18)19/h2-8H,1H3.
What are the key properties of 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone?
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone has a molecular weight of 302.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone is sourced from PubChem (CID 9279079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).