5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine

C11H14BrN3O2S — CID 80708827

IUPAC5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCC1(CNc2ncc(Br)cc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C11H14BrN3O2S/c1-11(3-2-4-18-11)7-14-10-9(15(16)17)5-8(12)6-13-10/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyOLUFTAXZBPPYSV-UHFFFAOYSA-N
MW332.22 g/mol
LogP3.45
Rot. Bonds4

About 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine

5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 80708827) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
PubChem CID80708827
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCC1(CNc2ncc(Br)cc2[N+](=O)[O-])CCCS1
InChIInChI=1S/C11H14BrN3O2S/c1-11(3-2-4-18-11)7-14-10-9(15(16)17)5-8(12)6-13-10/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyOLUFTAXZBPPYSV-UHFFFAOYSA-N
XLogP3.45
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine (CID 80708827) is 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine is CC1(CNc2ncc(Br)cc2[N+](=O)[O-])CCCS1.
What is the InChIKey of 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is OLUFTAXZBPPYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-11(3-2-4-18-11)7-14-10-9(15(16)17)5-8(12)6-13-10/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine?
5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 332.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methylthiolan-2-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 80708827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).