8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline

C19H14BrN5 — CID 123932244

IUPAC8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline
SMILES[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C19H14BrN5/c1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18/h4-11H,1-2H3
InChIKeyDJEGIRRROTVLFI-UHFFFAOYSA-N
MW392.26 g/mol
LogP4.89
Rot. Bonds2

About 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline

8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline (PubChem CID 123932244) has the molecular formula C19H14BrN5 and a molecular weight of 392.26 g/mol. Its IUPAC name is 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline.

Molecular Properties

Compound Name8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline
PubChem CID123932244
Molecular FormulaC19H14BrN5
Molecular Weight392.26 g/mol
Exact Mass391.04
IUPAC Name8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline
SMILES[C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1
InChIInChI=1S/C19H14BrN5/c1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18/h4-11H,1-2H3
InChIKeyDJEGIRRROTVLFI-UHFFFAOYSA-N
XLogP4.89
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-bromo-1-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[4,5-c]quinoline
CID 69157914
5-(1-phenylimidazo[4,5-c]cinnolin-8-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 141324047
1-(3-bromo-5-tert-butylphenyl)-6-tert-butylbenzimidazole
CID 155606572
1-bromo-3-(2-isocyanopropan-2-yl)benzene
CID 58883473
6-bromo-1-(4-methoxyphenyl)benzimidazole
CID 71295672
7-(4-bromophenyl)-6-chloropurine
CID 132588061
2-[4-(8-bromo-2-oxo-[1,3]oxazolo[5,4-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 141319746
8-bromo-1-(3-chloro-1-methylpyrazol-4-yl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59619725
2-[4-(8-bromo-2-hydrazinylimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
CID 135221688
6-bromo-1-(3,4-dimethoxyphenyl)benzimidazole
CID 126648647
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-N-cyclopropyl-2-methylpropanamide
CID 174687723
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline?
The IUPAC name of 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline (CID 123932244) is 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline.
What is the SMILES notation for 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline?
The canonical SMILES for 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline is [C-]#[N+]C(C)(C)c1ccc(-n2cnc3nnc4ccc(Br)cc4c32)cc1.
What is the InChIKey of 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline?
The InChIKey is DJEGIRRROTVLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5/c1-19(2,21-3)12-4-7-14(8-5-12)25-11-22-18-17(25)15-10-13(20)6-9-16(15)23-24-18/h4-11H,1-2H3.
What are the key properties of 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline?
8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline has a molecular weight of 392.26 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline is sourced from PubChem (CID 123932244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).