4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile

C14H8ClN3O4 — CID 71323118

IUPAC4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile
SMILESCC(=O)c1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8ClN3O4/c1-8(19)9-2-4-11(5-3-9)22-13-10(6-16)7-17-14(15)12(13)18(20)21/h2-5,7H,1H3
InChIKeyFMDPMAGHAQGUJX-UHFFFAOYSA-N
MW317.69 g/mol
LogP3.51
Rot. Bonds4

About 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile

4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile (PubChem CID 71323118) has the molecular formula C14H8ClN3O4 and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile
PubChem CID71323118
Molecular FormulaC14H8ClN3O4
Molecular Weight317.69 g/mol
Exact Mass317.02
IUPAC Name4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile
SMILESCC(=O)c1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H8ClN3O4/c1-8(19)9-2-4-11(5-3-9)22-13-10(6-16)7-17-14(15)12(13)18(20)21/h2-5,7H,1H3
InChIKeyFMDPMAGHAQGUJX-UHFFFAOYSA-N
XLogP3.51
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile 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

6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile
CID 71323109
6-chloro-4-(4-chlorophenoxy)-5-nitropyridine-3-carboxamide
CID 71323132
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
CID 2806212
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
4-acetyl-2-chloro-3-nitrobenzonitrile
CID 171005408
5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
4-acetyl-2-(3-chlorophenoxy)benzonitrile
CID 146268738
1-[4-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22533383

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile?
The IUPAC name of 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile (CID 71323118) is 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile is CC(=O)c1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile?
The InChIKey is FMDPMAGHAQGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O4/c1-8(19)9-2-4-11(5-3-9)22-13-10(6-16)7-17-14(15)12(13)18(20)21/h2-5,7H,1H3.
What are the key properties of 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile?
4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile has a molecular weight of 317.69 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 71323118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).