4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide

C13H17BrN2O3S — CID 7614583

IUPAC4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-15(2)16(12-7-8-20(18,19)9-12)13(17)10-3-5-11(14)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyUGQRSTPBJJPJAE-GFCCVEGCSA-N
MW361.26 g/mol
LogP1.55
Rot. Bonds3

About 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide (PubChem CID 7614583) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide.

Molecular Properties

Compound Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
PubChem CID7614583
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide
SMILESCN(C)N(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17BrN2O3S/c1-15(2)16(12-7-8-20(18,19)9-12)13(17)10-3-5-11(14)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1
InChIKeyUGQRSTPBJJPJAE-GFCCVEGCSA-N
XLogP1.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide (CID 7614583) is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide.
What is the SMILES notation for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The canonical SMILES for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide is CN(C)N(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
The InChIKey is UGQRSTPBJJPJAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-15(2)16(12-7-8-20(18,19)9-12)13(17)10-3-5-11(14)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide?
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide has a molecular weight of 361.26 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 7614583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).