1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine

C16H14ClN3 — CID 115470692

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine
SMILESNc1nc2ccc(Cl)cc2n1CC1Cc2ccccc21
InChIInChI=1S/C16H14ClN3/c17-12-5-6-14-15(8-12)20(16(18)19-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,19)
InChIKeyIFTKAZDIVMBEQA-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.61
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine (PubChem CID 115470692) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine
PubChem CID115470692
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine
SMILESNc1nc2ccc(Cl)cc2n1CC1Cc2ccccc21
InChIInChI=1S/C16H14ClN3/c17-12-5-6-14-15(8-12)20(16(18)19-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,19)
InChIKeyIFTKAZDIVMBEQA-UHFFFAOYSA-N
XLogP3.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine (CID 115470692) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine is Nc1nc2ccc(Cl)cc2n1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine?
The InChIKey is IFTKAZDIVMBEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-12-5-6-14-15(8-12)20(16(18)19-14)9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9H2,(H2,18,19).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine has a molecular weight of 283.76 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chlorobenzimidazol-2-amine is sourced from PubChem (CID 115470692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).