2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile

C17H13ClN4O — CID 170579615

IUPAC2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(NC3CCOc4cc(Cl)ccc43)nc12
InChIInChI=1S/C17H13ClN4O/c18-11-4-5-12-13(6-7-23-15(12)8-11)20-17-21-14-3-1-2-10(9-19)16(14)22-17/h1-5,8,13H,6-7H2,(H2,20,21,22)
InChIKeyXPVAJMCABVGDQX-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.02
Rot. Bonds2

About 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile

2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile (PubChem CID 170579615) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile
PubChem CID170579615
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(NC3CCOc4cc(Cl)ccc43)nc12
InChIInChI=1S/C17H13ClN4O/c18-11-4-5-12-13(6-7-23-15(12)8-11)20-17-21-14-3-1-2-10(9-19)16(14)22-17/h1-5,8,13H,6-7H2,(H2,20,21,22)
InChIKeyXPVAJMCABVGDQX-UHFFFAOYSA-N
XLogP4.02
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile (CID 170579615) is 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile is N#Cc1cccc2[nH]c(NC3CCOc4cc(Cl)ccc43)nc12.
What is the InChIKey of 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile?
The InChIKey is XPVAJMCABVGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-11-4-5-12-13(6-7-23-15(12)8-11)20-17-21-14-3-1-2-10(9-19)16(14)22-17/h1-5,8,13H,6-7H2,(H2,20,21,22).
What are the key properties of 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile?
2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile has a molecular weight of 324.77 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 170579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).