4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine

C11H15BrN2O2S — CID 81038671

IUPAC4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C11H15BrN2O2S/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyOZUROUFDRZPOFW-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.02
Rot. Bonds3

About 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine (PubChem CID 81038671) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
PubChem CID81038671
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
SMILESNc1cc(Br)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C11H15BrN2O2S/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyOZUROUFDRZPOFW-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
4-amino-3-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81038764
5-amino-2-[(1,1-dioxothiolan-2-yl)methylamino]benzamide
CID 81040216
4-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 106751026
2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 115511804
4-bromo-1-N-[[(2S)-oxetan-2-yl]methyl]benzene-1,2-diamine
CID 167003262
3-N-[(1,1-dioxothiolan-2-yl)methyl]-5-methylbenzene-1,3-diamine
CID 112648119
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
CID 81038557
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-ethoxybenzene-1,4-diamine
CID 81038675
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one
CID 114386200

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine (CID 81038671) is 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine is Nc1cc(Br)ccc1NCC1CCCS1(=O)=O.
What is the InChIKey of 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is OZUROUFDRZPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-17(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2.
What are the key properties of 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 81038671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).