3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide

C13H13BrN4O3 — CID 43935375

IUPAC3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide
SMILESCn1c(NNC(=O)c2cccc(Br)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-17-10(7-11(19)18(2)13(17)21)15-16-12(20)8-4-3-5-9(14)6-8/h3-7,15H,1-2H3,(H,16,20)
InChIKeyZHKLBVAAOSROEC-UHFFFAOYSA-N
MW353.18 g/mol
LogP0.60
Rot. Bonds3

About 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide

3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide (PubChem CID 43935375) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide
PubChem CID43935375
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide
SMILESCn1c(NNC(=O)c2cccc(Br)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C13H13BrN4O3/c1-17-10(7-11(19)18(2)13(17)21)15-16-12(20)8-4-3-5-9(14)6-8/h3-7,15H,1-2H3,(H,16,20)
InChIKeyZHKLBVAAOSROEC-UHFFFAOYSA-N
XLogP0.60
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 110642005

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide?
The IUPAC name of 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide (CID 43935375) is 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide is Cn1c(NNC(=O)c2cccc(Br)c2)cc(=O)n(C)c1=O.
What is the InChIKey of 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide?
The InChIKey is ZHKLBVAAOSROEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-17-10(7-11(19)18(2)13(17)21)15-16-12(20)8-4-3-5-9(14)6-8/h3-7,15H,1-2H3,(H,16,20).
What are the key properties of 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide?
3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide has a molecular weight of 353.18 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 43935375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).