3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide

C12H10ClFN4O3 — CID 107459004

IUPAC3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide
SMILESNNC(=O)c1ccc(F)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H10ClFN4O3/c13-8-5-18(12(21)16-11(8)20)4-7-3-6(10(19)17-15)1-2-9(7)14/h1-3,5H,4,15H2,(H,17,19)(H,16,20,21)
InChIKeyIOMWKWVJRSOQEI-UHFFFAOYSA-N
MW312.69 g/mol
LogP-0.02
Rot. Bonds3

About 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide

3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide (PubChem CID 107459004) has the molecular formula C12H10ClFN4O3 and a molecular weight of 312.69 g/mol. Its IUPAC name is 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound Name3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide
PubChem CID107459004
Molecular FormulaC12H10ClFN4O3
Molecular Weight312.69 g/mol
Exact Mass312.04
IUPAC Name3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide
SMILESNNC(=O)c1ccc(F)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H10ClFN4O3/c13-8-5-18(12(21)16-11(8)20)4-7-3-6(10(19)17-15)1-2-9(7)14/h1-3,5H,4,15H2,(H,17,19)(H,16,20,21)
InChIKeyIOMWKWVJRSOQEI-UHFFFAOYSA-N
XLogP-0.02
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 5-0.02
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

4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 66424002
3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63579069
4-fluoro-3-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzohydrazide
CID 107459017
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 112549898
3-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458852
3-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107459005
2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760336
3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carbohydrazide
CID 63578904
4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-5-methylfuran-2-carbohydrazide
CID 63579238
methyl 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]furan-2-carboxylate
CID 71858130
3-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
CID 63777633
3-[(4-ethylpiperidin-1-yl)methyl]-4-fluorobenzohydrazide
CID 107458588

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide?
The IUPAC name of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide (CID 107459004) is 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide.
What is the SMILES notation for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide?
The canonical SMILES for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide is NNC(=O)c1ccc(F)c(Cn2cc(Cl)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide?
The InChIKey is IOMWKWVJRSOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O3/c13-8-5-18(12(21)16-11(8)20)4-7-3-6(10(19)17-15)1-2-9(7)14/h1-3,5H,4,15H2,(H,17,19)(H,16,20,21).
What are the key properties of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide?
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide has a molecular weight of 312.69 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 107459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).