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

C13H10N2O4 — CID 40676941

IUPAC1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4/c1-9(16)10-4-6-11(7-5-10)19-13-12(15(17)18)3-2-8-14-13/h2-8H,1H3
InChIKeyGUTWCIMUKXSNMF-UHFFFAOYSA-N
MW258.23 g/mol
LogP2.98
Rot. Bonds4

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

1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone (PubChem CID 40676941) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
PubChem CID40676941
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O4/c1-9(16)10-4-6-11(7-5-10)19-13-12(15(17)18)3-2-8-14-13/h2-8H,1H3
InChIKeyGUTWCIMUKXSNMF-UHFFFAOYSA-N
XLogP2.98
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenoxy)phenoxy]-3-nitropyridine
CID 24632876
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
2-(3,5-dimethylphenoxy)-3-nitropyridine
CID 12675961
2-[4-[(4-methylphenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780070
3-nitro-2-phenoxypyridine;2-phenoxypyridin-3-amine
CID 160580310
3-methyl-5-[(3-nitro-2-pyridinyl)oxy]phenol
CID 107680779
4-methoxy-2-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 61395996
1-(4-quinolin-7-yloxyphenyl)ethanone
CID 107313857
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
4-methyl-N-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]benzenesulfonamide
CID 40677099
4-[[4-[(3-nitro-2-pyridinyl)oxy]phenoxy]methyl]benzonitrile
CID 139780055

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone?
The IUPAC name of 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone (CID 40676941) is 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone?
The InChIKey is GUTWCIMUKXSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c1-9(16)10-4-6-11(7-5-10)19-13-12(15(17)18)3-2-8-14-13/h2-8H,1H3.
What are the key properties of 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone?
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone has a molecular weight of 258.23 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone is sourced from PubChem (CID 40676941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).