5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile

C16H13BrN2O — CID 82707909

IUPAC5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCOc2ccccc21
InChIInChI=1S/C16H13BrN2O/c17-12-5-6-14(11(9-12)10-18)19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8H2
InChIKeyHMFKJGGUYZHCGQ-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.26
Rot. Bonds2

About 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile

5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile (PubChem CID 82707909) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
PubChem CID82707909
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCOc2ccccc21
InChIInChI=1S/C16H13BrN2O/c17-12-5-6-14(11(9-12)10-18)19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8H2
InChIKeyHMFKJGGUYZHCGQ-UHFFFAOYSA-N
XLogP4.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile (CID 82707909) is 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile is N#Cc1cc(Br)ccc1NC1CCOc2ccccc21.
What is the InChIKey of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile?
The InChIKey is HMFKJGGUYZHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-12-5-6-14(11(9-12)10-18)19-15-7-8-20-16-4-2-1-3-13(15)16/h1-6,9,15,19H,7-8H2.
What are the key properties of 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile?
5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile has a molecular weight of 329.20 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile is sourced from PubChem (CID 82707909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).