3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile

C14H13BrN4O — CID 107795804

IUPAC3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cncc2C2CNCCO2)c(Br)c1
InChIInChI=1S/C14H13BrN4O/c15-11-5-10(6-16)1-2-12(11)19-9-18-7-13(19)14-8-17-3-4-20-14/h1-2,5,7,9,14,17H,3-4,8H2
InChIKeyNGTHQDDEAYNXDI-UHFFFAOYSA-N
MW333.19 g/mol
LogP2.17
Rot. Bonds2

About 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile

3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile (PubChem CID 107795804) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile
PubChem CID107795804
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cncc2C2CNCCO2)c(Br)c1
InChIInChI=1S/C14H13BrN4O/c15-11-5-10(6-16)1-2-12(11)19-9-18-7-13(19)14-8-17-3-4-20-14/h1-2,5,7,9,14,17H,3-4,8H2
InChIKeyNGTHQDDEAYNXDI-UHFFFAOYSA-N
XLogP2.17
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-(5-piperidin-3-ylimidazol-1-yl)benzonitrile
CID 107795823
2-[3-(4-bromo-3-methylphenyl)imidazol-4-yl]morpholine
CID 114716609
3-methyl-4-(5-morpholin-2-ylimidazol-1-yl)phenol
CID 114720892
2-[3-(4-bromo-3-methoxyphenyl)imidazol-4-yl]morpholine
CID 114721626
2-[3-(3-bromo-5-methoxyphenyl)imidazol-4-yl]morpholine
CID 114721648
2-(3-pyridin-3-ylimidazol-4-yl)morpholine
CID 114717439
3-methoxy-2-(5-morpholin-2-ylimidazol-1-yl)benzonitrile
CID 107470107
2-[3-(3,4-dimethoxyphenyl)imidazol-4-yl]morpholine
CID 114716528
2-[3-(3-chloro-4-fluorophenyl)imidazol-4-yl]morpholine
CID 114717769
4-[5-[amino(oxolan-3-yl)methyl]imidazol-1-yl]-3-bromobenzonitrile
CID 107795830
2-[3-(4-propan-2-yloxyphenyl)imidazol-4-yl]morpholine
CID 114717817
2-[3-[6-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]morpholine
CID 114721560

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile (CID 107795804) is 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile is N#Cc1ccc(-n2cncc2C2CNCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile?
The InChIKey is NGTHQDDEAYNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c15-11-5-10(6-16)1-2-12(11)19-9-18-7-13(19)14-8-17-3-4-20-14/h1-2,5,7,9,14,17H,3-4,8H2.
What are the key properties of 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile?
3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-morpholin-2-ylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107795804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).