2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile

C7H7BrN2 — CID 142845611

IUPAC2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H7BrN2/c8-6-1-2-7(10)5(3-6)4-9/h3H,1-2,10H2
InChIKeyHNMORHOZSJKKNQ-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.80
Rot. Bonds

About 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile

2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 142845611) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile
PubChem CID142845611
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H7BrN2/c8-6-1-2-7(10)5(3-6)4-9/h3H,1-2,10H2
InChIKeyHNMORHOZSJKKNQ-UHFFFAOYSA-N
XLogP1.80
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
CID 140662742
2-Amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane
CID 142845610

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile (CID 142845611) is 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile is N#CC1=C(N)CCC(Br)=C1.
What is the InChIKey of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is HNMORHOZSJKKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c8-6-1-2-7(10)5(3-6)4-9/h3H,1-2,10H2.
What are the key properties of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile?
2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 142845611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).