2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile

C12H5ClN6 — CID 168610083

IUPAC2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c2cn[nH]c2c1
InChIInChI=1S/C12H5ClN6/c13-10-1-8(2-11-9(10)6-17-19-11)18-12(5-16)7(3-14)4-15/h1-2,6,18H,(H,17,19)
InChIKeyWDOXBVARGHGVBL-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.45
Rot. Bonds2

About 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile

2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610083) has the molecular formula C12H5ClN6 and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
PubChem CID168610083
Molecular FormulaC12H5ClN6
Molecular Weight268.67 g/mol
Exact Mass268.03
IUPAC Name2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Cl)c2cn[nH]c2c1
InChIInChI=1S/C12H5ClN6/c13-10-1-8(2-11-9(10)6-17-19-11)18-12(5-16)7(3-14)4-15/h1-2,6,18H,(H,17,19)
InChIKeyWDOXBVARGHGVBL-UHFFFAOYSA-N
XLogP2.45
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,5,7,7-tetramethyl-1,6-dihydrocyclopenta[f]indazol-4-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168610061
2-(3,5-dihydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168609923
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[3,4-dichloro-5-(trifluoromethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168610676
4-chloro-1H-indazole-6-carboxylic acid
CID 24728396
N-[2-chloro-4-(1,2,2-tricyanoethenylamino)phenyl]butanamide
CID 168607949
2-(3-chloro-4-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168607400
4-hydroxy-1H-indazole-6-carbonitrile
CID 136654039
methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
CID 168609857
2-[4-methoxy-3,5-di(propan-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607939
5,6-dichloro-1H-indazol-4-ol
CID 163323751
2-(3,5-difluoro-4-propan-2-yloxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610129

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile (CID 168610083) is 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Cl)c2cn[nH]c2c1.
What is the InChIKey of 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is WDOXBVARGHGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN6/c13-10-1-8(2-11-9(10)6-17-19-11)18-12(5-16)7(3-14)4-15/h1-2,6,18H,(H,17,19).
What are the key properties of 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile?
2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 268.67 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1H-indazol-6-yl)amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).