4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile

C14H9ClN2O — CID 172608778

IUPAC4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2C=O)cc(Cl)n1
InChIInChI=1S/C14H9ClN2O/c1-9-4-11(6-14(15)17-9)13-3-2-10(7-16)5-12(13)8-18/h2-6,8H,1H3
InChIKeyQQTBBEMYDJCBNP-UHFFFAOYSA-N
MW256.69 g/mol
LogP3.39
Rot. Bonds2

About 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile

4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile (PubChem CID 172608778) has the molecular formula C14H9ClN2O and a molecular weight of 256.69 g/mol. Its IUPAC name is 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile
PubChem CID172608778
Molecular FormulaC14H9ClN2O
Molecular Weight256.69 g/mol
Exact Mass256.04
IUPAC Name4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile
SMILESCc1cc(-c2ccc(C#N)cc2C=O)cc(Cl)n1
InChIInChI=1S/C14H9ClN2O/c1-9-4-11(6-14(15)17-9)13-3-2-10(7-16)5-12(13)8-18/h2-6,8H,1H3
InChIKeyQQTBBEMYDJCBNP-UHFFFAOYSA-N
XLogP3.39
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-3-formylbenzonitrile
CID 175454533
ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
CID 166556510
3-bromo-4-formylbenzonitrile
CID 20510518
3-formyl-4-hydroxybenzonitrile
CID 11789350
5-chloro-2-(2-methylpyrimidin-5-yl)benzaldehyde
CID 169095205
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-formylbenzonitrile
CID 175531856
4-(2-amino-6-methylpyrimidin-4-yl)-3-chlorobenzonitrile
CID 126962324
2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
CID 154656435
3-chloro-4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808795
3-[(E)-but-1-enyl]-4-formylbenzonitrile
CID 145008151
3-(4-fluorophenyl)-4-formylbenzonitrile
CID 102284559
2-chloro-N-(4-cyano-2-methoxyphenyl)-6-methylpyridine-4-carboxamide
CID 104848528

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile?
The IUPAC name of 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile (CID 172608778) is 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile.
What is the SMILES notation for 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile?
The canonical SMILES for 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile is Cc1cc(-c2ccc(C#N)cc2C=O)cc(Cl)n1.
What is the InChIKey of 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile?
The InChIKey is QQTBBEMYDJCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O/c1-9-4-11(6-14(15)17-9)13-3-2-10(7-16)5-12(13)8-18/h2-6,8H,1H3.
What are the key properties of 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile?
4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile has a molecular weight of 256.69 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile is sourced from PubChem (CID 172608778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).