6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile

C14H10ClN3O3 — CID 71323109

IUPAC6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile
SMILESCc1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H10ClN3O3/c1-8-3-4-11(5-9(8)2)21-13-10(6-16)7-17-14(15)12(13)18(19)20/h3-5,7H,1-2H3
InChIKeyHJYMUUWMCMQNJE-UHFFFAOYSA-N
MW303.71 g/mol
LogP3.92
Rot. Bonds3

About 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile

6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile (PubChem CID 71323109) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile
PubChem CID71323109
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile
SMILESCc1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H10ClN3O3/c1-8-3-4-11(5-9(8)2)21-13-10(6-16)7-17-14(15)12(13)18(19)20/h3-5,7H,1-2H3
InChIKeyHJYMUUWMCMQNJE-UHFFFAOYSA-N
XLogP3.92
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(4-acetylphenoxy)-6-chloro-5-nitropyridine-3-carbonitrile
CID 71323118
4-(3,4-dimethylphenoxy)quinoline-3-carbonitrile
CID 43669207
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
4-(3,4-dimethylphenoxy)-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 23490782
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
CID 62948840
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
6-chloro-4-(4-chlorophenoxy)-5-nitropyridine-3-carboxamide
CID 71323132
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
2-(3,4-dimethylphenoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876010
7-chloro-4-(N-chloro-5-methoxy-2-methylanilino)-6-nitroquinoline-3-carbonitrile
CID 86608813
4-(3-methyl-2-nitrophenoxy)pyridine-2-carbonitrile
CID 55155911

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile (CID 71323109) is 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile is Cc1ccc(Oc2c(C#N)cnc(Cl)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile?
The InChIKey is HJYMUUWMCMQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c1-8-3-4-11(5-9(8)2)21-13-10(6-16)7-17-14(15)12(13)18(19)20/h3-5,7H,1-2H3.
What are the key properties of 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile?
6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile has a molecular weight of 303.71 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,4-dimethylphenoxy)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 71323109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).