4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide

C14H13BrN2O5 — CID 4798532

IUPAC4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide
SMILESCC1(C)OC(=O)C(=CNNC(=O)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C14H13BrN2O5/c1-14(2)21-12(19)10(13(20)22-14)7-16-17-11(18)8-3-5-9(15)6-4-8/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCDGSXLCMIJXKAK-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.40
Rot. Bonds3

About 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide

4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide (PubChem CID 4798532) has the molecular formula C14H13BrN2O5 and a molecular weight of 369.17 g/mol. Its IUPAC name is 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide
PubChem CID4798532
Molecular FormulaC14H13BrN2O5
Molecular Weight369.17 g/mol
Exact Mass368.00
IUPAC Name4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide
SMILESCC1(C)OC(=O)C(=CNNC(=O)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C14H13BrN2O5/c1-14(2)21-12(19)10(13(20)22-14)7-16-17-11(18)8-3-5-9(15)6-4-8/h3-7,16H,1-2H3,(H,17,18)
InChIKeyCDGSXLCMIJXKAK-UHFFFAOYSA-N
XLogP1.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide (CID 4798532) is 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide is CC1(C)OC(=O)C(=CNNC(=O)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide?
The InChIKey is CDGSXLCMIJXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O5/c1-14(2)21-12(19)10(13(20)22-14)7-16-17-11(18)8-3-5-9(15)6-4-8/h3-7,16H,1-2H3,(H,17,18).
What are the key properties of 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide?
4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide has a molecular weight of 369.17 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzohydrazide is sourced from PubChem (CID 4798532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).