4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile

C16H16Cl3N3 — CID 585661

IUPAC4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Cl)c(Cl)c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H16Cl3N3/c17-12-13(11(7-20)14(18)21-15(12)19)22-16-4-8-1-9(5-16)3-10(2-8)6-16/h8-10H,1-6H2,(H,21,22)
InChIKeyNTZGFGYEJLPQNK-UHFFFAOYSA-N
MW356.68 g/mol
LogP5.29
Rot. Bonds2

About 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile

4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile (PubChem CID 585661) has the molecular formula C16H16Cl3N3 and a molecular weight of 356.68 g/mol. Its IUPAC name is 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile
PubChem CID585661
Molecular FormulaC16H16Cl3N3
Molecular Weight356.68 g/mol
Exact Mass355.04
IUPAC Name4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile
SMILESN#Cc1c(Cl)nc(Cl)c(Cl)c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H16Cl3N3/c17-12-13(11(7-20)14(18)21-15(12)19)22-16-4-8-1-9(5-16)3-10(2-8)6-16/h8-10H,1-6H2,(H,21,22)
InChIKeyNTZGFGYEJLPQNK-UHFFFAOYSA-N
XLogP5.29
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.68
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-adamantylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 81060809
5-(1-adamantylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375448
2,4,6-trichloropyridine-3,5-dicarbonitrile
CID 15206362
N-(1-adamantyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
CID 63734066
6-(1-adamantylamino)pyridine-2-carbonitrile
CID 64590029
N-(1-adamantyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
CID 80974155
6-N-(1-adamantyl)-3,5-dichloropyridine-2,6-diamine
CID 102754866
N-(1-adamantyl)-4-chloro-1,3-thiazol-2-amine
CID 83152924
4-(1-adamantylamino)pyridine-2-carbonitrile
CID 55156480
4,6-dichloro-2-cyclopropylpyrimidine-5-carbonitrile
CID 122200579
7-(1-adamantylamino)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 59053420
N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
CID 18326433

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile?
The IUPAC name of 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile (CID 585661) is 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile.
What is the SMILES notation for 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile?
The canonical SMILES for 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile is N#Cc1c(Cl)nc(Cl)c(Cl)c1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile?
The InChIKey is NTZGFGYEJLPQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3/c17-12-13(11(7-20)14(18)21-15(12)19)22-16-4-8-1-9(5-16)3-10(2-8)6-16/h8-10H,1-6H2,(H,21,22).
What are the key properties of 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile?
4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile has a molecular weight of 356.68 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-2,5,6-trichloropyridine-3-carbonitrile is sourced from PubChem (CID 585661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).