3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

C13H13BrN2O — CID 82713628

IUPAC3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CC3CCC2O3)c(Br)c1
InChIInChI=1S/C13H13BrN2O/c14-10-5-8(7-15)1-3-11(10)16-12-6-9-2-4-13(12)17-9/h1,3,5,9,12-13,16H,2,4,6H2
InChIKeySVDCTDRIXAXQSD-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.05
Rot. Bonds2

About 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (PubChem CID 82713628) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
PubChem CID82713628
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CC3CCC2O3)c(Br)c1
InChIInChI=1S/C13H13BrN2O/c14-10-5-8(7-15)1-3-11(10)16-12-6-9-2-4-13(12)17-9/h1,3,5,9,12-13,16H,2,4,6H2
InChIKeySVDCTDRIXAXQSD-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-bromobenzonitrile
CID 43722925
3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190
4-[(2-aminocyclopentyl)amino]-3-bromobenzonitrile
CID 82809375
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 80601498
3-bromo-4-[(2-phenylcyclopropyl)amino]benzonitrile
CID 82796868
3-bromo-4-[(3-ethylcyclopentyl)amino]benzonitrile
CID 64502119
2-nitro-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 104717991
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
3-bromo-4-[(2-phenyloxan-4-yl)amino]benzonitrile
CID 133473954
5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile
CID 124779116
N-(5-cyano-2-hydroxyphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71979950
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
CID 115418275

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (CID 82713628) is 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is N#Cc1ccc(NC2CC3CCC2O3)c(Br)c1.
What is the InChIKey of 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The InChIKey is SVDCTDRIXAXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-10-5-8(7-15)1-3-11(10)16-12-6-9-2-4-13(12)17-9/h1,3,5,9,12-13,16H,2,4,6H2.
What are the key properties of 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile has a molecular weight of 293.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is sourced from PubChem (CID 82713628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).