3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one

C11H12BrN5O3S — CID 104506027

IUPAC3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
SMILESCCNc1snnc1Cn1cc([N+](=O)[O-])c(C)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O3S/c1-3-13-10-7(14-15-21-10)4-16-5-8(17(19)20)6(2)9(12)11(16)18/h5,13H,3-4H2,1-2H3
InChIKeyWSBPHBDDTPBSCM-UHFFFAOYSA-N
MW374.22 g/mol
LogP2.16
Rot. Bonds5

About 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one

3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 104506027) has the molecular formula C11H12BrN5O3S and a molecular weight of 374.22 g/mol. Its IUPAC name is 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
PubChem CID104506027
Molecular FormulaC11H12BrN5O3S
Molecular Weight374.22 g/mol
Exact Mass372.98
IUPAC Name3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
SMILESCCNc1snnc1Cn1cc([N+](=O)[O-])c(C)c(Br)c1=O
InChIInChI=1S/C11H12BrN5O3S/c1-3-13-10-7(14-15-21-10)4-16-5-8(17(19)20)6(2)9(12)11(16)18/h5,13H,3-4H2,1-2H3
InChIKeyWSBPHBDDTPBSCM-UHFFFAOYSA-N
XLogP2.16
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one (CID 104506027) is 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one is CCNc1snnc1Cn1cc([N+](=O)[O-])c(C)c(Br)c1=O.
What is the InChIKey of 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is WSBPHBDDTPBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O3S/c1-3-13-10-7(14-15-21-10)4-16-5-8(17(19)20)6(2)9(12)11(16)18/h5,13H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one?
3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 374.22 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 104506027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).