2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile

C12H13BrN2O — CID 114884527

IUPAC2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1(O)CCC1
InChIInChI=1S/C12H13BrN2O/c13-10-3-1-4-11(9(10)7-14)15-8-12(16)5-2-6-12/h1,3-4,15-16H,2,5-6,8H2
InChIKeyCBGBYOVTGKXVME-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.65
Rot. Bonds3

About 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile

2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile (PubChem CID 114884527) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
PubChem CID114884527
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1(O)CCC1
InChIInChI=1S/C12H13BrN2O/c13-10-3-1-4-11(9(10)7-14)15-8-12(16)5-2-6-12/h1,3-4,15-16H,2,5-6,8H2
InChIKeyCBGBYOVTGKXVME-UHFFFAOYSA-N
XLogP2.65
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 114881116
1-[[3-bromo-2-(methoxymethyl)anilino]methyl]cycloheptan-1-ol
CID 61167751
1-[[(2-bromo-3-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 130992232
2-fluoro-6-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzonitrile
CID 78916128
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
CID 86769475

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile (CID 114884527) is 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile is N#Cc1c(Br)cccc1NCC1(O)CCC1.
What is the InChIKey of 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The InChIKey is CBGBYOVTGKXVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-3-1-4-11(9(10)7-14)15-8-12(16)5-2-6-12/h1,3-4,15-16H,2,5-6,8H2.
What are the key properties of 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile is sourced from PubChem (CID 114884527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).