6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid

C13H12BrClN4O6 — CID 151286081

IUPAC6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid
SMILESO=C1NC2(CN(C(=O)O)CCN(C(=O)O)C2)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H12BrClN4O6/c14-6-3-7(15)8-9(20)16-13(19(8)10(6)21)4-17(11(22)23)1-2-18(5-13)12(24)25/h3H,1-2,4-5H2,(H,16,20)(H,22,23)(H,24,25)
InChIKeyNZKNMGJHTJZHEN-UHFFFAOYSA-N
MW435.62 g/mol
LogP0.63
Rot. Bonds

About 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid

6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid (PubChem CID 151286081) has the molecular formula C13H12BrClN4O6 and a molecular weight of 435.62 g/mol. Its IUPAC name is 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid.

Molecular Properties

Compound Name6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid
PubChem CID151286081
Molecular FormulaC13H12BrClN4O6
Molecular Weight435.62 g/mol
Exact Mass433.96
IUPAC Name6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid
SMILESO=C1NC2(CN(C(=O)O)CCN(C(=O)O)C2)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H12BrClN4O6/c14-6-3-7(15)8-9(20)16-13(19(8)10(6)21)4-17(11(22)23)1-2-18(5-13)12(24)25/h3H,1-2,4-5H2,(H,16,20)(H,22,23)(H,24,25)
InChIKeyNZKNMGJHTJZHEN-UHFFFAOYSA-N
XLogP0.63
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid?
The IUPAC name of 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid (CID 151286081) is 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid.
What is the SMILES notation for 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid?
The canonical SMILES for 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid is O=C1NC2(CN(C(=O)O)CCN(C(=O)O)C2)n2c1c(Cl)cc(Br)c2=O.
What is the InChIKey of 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid?
The InChIKey is NZKNMGJHTJZHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O6/c14-6-3-7(15)8-9(20)16-13(19(8)10(6)21)4-17(11(22)23)1-2-18(5-13)12(24)25/h3H,1-2,4-5H2,(H,16,20)(H,22,23)(H,24,25).
What are the key properties of 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid?
6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid has a molecular weight of 435.62 g/mol, XLogP of 0.63, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-8'-chloro-1',5'-dioxospiro[1,4-diazepane-6,3'-2H-imidazo[1,5-a]pyridine]-1,4-dicarboxylic acid is sourced from PubChem (CID 151286081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).