3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide

C12H11BrN4O3 — CID 63777633

IUPAC3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H11BrN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-2-1-3-8(4-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20)
InChIKeyOEJKCXGZRHUJBQ-UHFFFAOYSA-N
MW339.15 g/mol
LogP-0.05
Rot. Bonds3

About 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide

3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide (PubChem CID 63777633) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
PubChem CID63777633
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H11BrN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-2-1-3-8(4-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20)
InChIKeyOEJKCXGZRHUJBQ-UHFFFAOYSA-N
XLogP-0.05
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63579069
5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 63778005
3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzohydrazide
CID 63579248
3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]thiophene-2-carbohydrazide
CID 63778341
5-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
CID 55236529
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 66424002
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
5-bromo-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 55237113
3-[(4-oxopiperidin-1-yl)methyl]benzohydrazide
CID 63573220
3-(pyrrol-1-ylmethyl)benzohydrazide
CID 100793873
3-[(2,5-dimethylpyrrol-1-yl)methyl]benzohydrazide
CID 100793902
5-bromo-1-(furan-3-ylmethyl)pyrimidine-2,4-dione
CID 83183488

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide (CID 63777633) is 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide is NNC(=O)c1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The InChIKey is OEJKCXGZRHUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-2-1-3-8(4-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20).
What are the key properties of 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide has a molecular weight of 339.15 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 63777633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).