4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile

C15H15BrN4O — CID 107795830

IUPAC4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile
SMILESN#Cc1ccc(-n2cncc2C(N)C2CCOC2)c(Br)c1
InChIInChI=1S/C15H15BrN4O/c16-12-5-10(6-17)1-2-13(12)20-9-19-7-14(20)15(18)11-3-4-21-8-11/h1-2,5,7,9,11,15H,3-4,8,18H2
InChIKeyAVSFLOBJQZDKHD-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.54
Rot. Bonds3

About 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile

4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile (PubChem CID 107795830) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile
PubChem CID107795830
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile
SMILESN#Cc1ccc(-n2cncc2C(N)C2CCOC2)c(Br)c1
InChIInChI=1S/C15H15BrN4O/c16-12-5-10(6-17)1-2-13(12)20-9-19-7-14(20)15(18)11-3-4-21-8-11/h1-2,5,7,9,11,15H,3-4,8,18H2
InChIKeyAVSFLOBJQZDKHD-UHFFFAOYSA-N
XLogP2.54
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-Bromo-2,4-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 102855754
[3-(2,5-Difluoro-4-methylphenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 103587990
[3-(5-Bromo-4-fluoro-2-methylphenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 107590648
[3-(4-Bromo-2,5-difluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 107608570
[3-(2-Bromo-5-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 107641209
[3-(4-Bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716654
[3-(3-Fluoro-4-methylphenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114716938
[3-(2-Fluoro-4-methylphenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114717737
[3-(2-Bromo-4-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114717791
[3-(5-Bromo-2-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114718004
2-[5-[Amino(oxolan-3-yl)methyl]imidazol-1-yl]-6-fluorobenzonitrile
CID 114718077
[3-(4-Bromo-3-fluorophenyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
CID 114720771

Frequently Asked Questions

What is the IUPAC name of 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile?
The IUPAC name of 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile (CID 107795830) is 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile.
What is the SMILES notation for 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile?
The canonical SMILES for 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile is N#Cc1ccc(-n2cncc2C(N)C2CCOC2)c(Br)c1.
What is the InChIKey of 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile?
The InChIKey is AVSFLOBJQZDKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-12-5-10(6-17)1-2-13(12)20-9-19-7-14(20)15(18)11-3-4-21-8-11/h1-2,5,7,9,11,15H,3-4,8,18H2.
What are the key properties of 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile?
4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile has a molecular weight of 347.22 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile is sourced from PubChem (CID 107795830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).