2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile

C11H12BrN3 — CID 114884702

IUPAC2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NC1CC(N)C1
InChIInChI=1S/C11H12BrN3/c12-10-2-1-3-11(9(10)6-13)15-8-4-7(14)5-8/h1-3,7-8,15H,4-5,14H2
InChIKeyMDHBXGWQAVYATO-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.22
Rot. Bonds2

About 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile

2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile (PubChem CID 114884702) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile
PubChem CID114884702
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NC1CC(N)C1
InChIInChI=1S/C11H12BrN3/c12-10-2-1-3-11(9(10)6-13)15-8-4-7(14)5-8/h1-3,7-8,15H,4-5,14H2
InChIKeyMDHBXGWQAVYATO-UHFFFAOYSA-N
XLogP2.22
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile?
The IUPAC name of 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile (CID 114884702) is 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile.
What is the SMILES notation for 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile?
The canonical SMILES for 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile is N#Cc1c(Br)cccc1NC1CC(N)C1.
What is the InChIKey of 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile?
The InChIKey is MDHBXGWQAVYATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c12-10-2-1-3-11(9(10)6-13)15-8-4-7(14)5-8/h1-3,7-8,15H,4-5,14H2.
What are the key properties of 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile?
2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile has a molecular weight of 266.14 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile is sourced from PubChem (CID 114884702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).