2-chloro-6-(2-cyanoethylamino)benzonitrile

C10H8ClN3 — CID 131065808

IUPAC2-chloro-6-(2-cyanoethylamino)benzonitrile
SMILESN#CCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C10H8ClN3/c11-9-3-1-4-10(8(9)7-13)14-6-2-5-12/h1,3-4,14H,2,6H2
InChIKeyZUWDMTFDDRRFFS-UHFFFAOYSA-N
MW205.65 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-6-(2-cyanoethylamino)benzonitrile

2-chloro-6-(2-cyanoethylamino)benzonitrile (PubChem CID 131065808) has the molecular formula C10H8ClN3 and a molecular weight of 205.65 g/mol. Its IUPAC name is 2-chloro-6-(2-cyanoethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-cyanoethylamino)benzonitrile
PubChem CID131065808
Molecular FormulaC10H8ClN3
Molecular Weight205.65 g/mol
Exact Mass205.04
IUPAC Name2-chloro-6-(2-cyanoethylamino)benzonitrile
SMILESN#CCCNc1cccc(Cl)c1C#N
InChIInChI=1S/C10H8ClN3/c11-9-3-1-4-10(8(9)7-13)14-6-2-5-12/h1,3-4,14H,2,6H2
InChIKeyZUWDMTFDDRRFFS-UHFFFAOYSA-N
XLogP2.54
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.65
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
3-(2,3-dichloroanilino)propanenitrile
CID 39243546
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile
CID 83030093
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325544
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244
2-chloro-6-hydrazinylbenzonitrile;hydrochloride
CID 53416800
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
2-chloro-6-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 63870686
2-[(2-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 55079654
2-chloro-6-(furan-2-ylmethylamino)benzonitrile
CID 60678752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-cyanoethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(2-cyanoethylamino)benzonitrile (CID 131065808) is 2-chloro-6-(2-cyanoethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2-cyanoethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2-cyanoethylamino)benzonitrile is N#CCCNc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(2-cyanoethylamino)benzonitrile?
The InChIKey is ZUWDMTFDDRRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3/c11-9-3-1-4-10(8(9)7-13)14-6-2-5-12/h1,3-4,14H,2,6H2.
What are the key properties of 2-chloro-6-(2-cyanoethylamino)benzonitrile?
2-chloro-6-(2-cyanoethylamino)benzonitrile has a molecular weight of 205.65 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-cyanoethylamino)benzonitrile is sourced from PubChem (CID 131065808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).