3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine

C11H14BrN3O4S — CID 104507830

IUPAC3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-14-11(10(7)12)13-4-8-2-3-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14)
InChIKeyAQFJSZMYMSIWQR-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.91
Rot. Bonds4

About 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine

3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine (PubChem CID 104507830) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
PubChem CID104507830
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NCC2CCS(=O)(=O)C2)c1Br
InChIInChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-14-11(10(7)12)13-4-8-2-3-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14)
InChIKeyAQFJSZMYMSIWQR-UHFFFAOYSA-N
XLogP1.91
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine 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

3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine (CID 104507830) is 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NCC2CCS(=O)(=O)C2)c1Br.
What is the InChIKey of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
The InChIKey is AQFJSZMYMSIWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-7-9(15(16)17)5-14-11(10(7)12)13-4-8-2-3-20(18,19)6-8/h5,8H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine has a molecular weight of 364.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104507830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).