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

C12H11ClN4O3 — CID 66424002

IUPAC4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11ClN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-1-3-8(4-2-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20)
InChIKeyQJAYSCQKSXEGEG-UHFFFAOYSA-N
MW294.70 g/mol
LogP-0.16
Rot. Bonds3

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

4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide (PubChem CID 66424002) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
PubChem CID66424002
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11ClN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-1-3-8(4-2-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20)
InChIKeyQJAYSCQKSXEGEG-UHFFFAOYSA-N
XLogP-0.16
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 5-0.16
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide (CID 66424002) is 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide is NNC(=O)c1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
The InChIKey is QJAYSCQKSXEGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-9-6-17(12(20)15-11(9)19)5-7-1-3-8(4-2-7)10(18)16-14/h1-4,6H,5,14H2,(H,16,18)(H,15,19,20).
What are the key properties of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide?
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide has a molecular weight of 294.70 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 66424002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).