3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide

C13H15BrN2O4S — CID 46464008

IUPAC3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4S/c14-11-3-1-2-10(7-11)13(18)16-15-12(17)6-9-4-5-21(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,15,17)(H,16,18)
InChIKeyXNZJEMMKVKASEZ-UHFFFAOYSA-N
MW375.24 g/mol
LogP1.03
Rot. Bonds3

About 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide

3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide (PubChem CID 46464008) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
PubChem CID46464008
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O4S/c14-11-3-1-2-10(7-11)13(18)16-15-12(17)6-9-4-5-21(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,15,17)(H,16,18)
InChIKeyXNZJEMMKVKASEZ-UHFFFAOYSA-N
XLogP1.03
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenoxybenzohydrazide
CID 8938684
1-(3-bromophenyl)-3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238332
1-(3-bromophenyl)-3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]thiourea
CID 9238322
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43070329
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide (CID 46464008) is 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide?
The InChIKey is XNZJEMMKVKASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c14-11-3-1-2-10(7-11)13(18)16-15-12(17)6-9-4-5-21(19,20)8-9/h1-3,7,9H,4-6,8H2,(H,15,17)(H,16,18).
What are the key properties of 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide?
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide has a molecular weight of 375.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide is sourced from PubChem (CID 46464008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).