5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one

C12H9BrN2O4S — CID 62023080

IUPAC5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C12H9BrN2O4S/c1-7-2-3-11(20-7)10(16)6-14-5-8(13)4-9(12(14)17)15(18)19/h2-5H,6H2,1H3
InChIKeyYFJVYELOWPANKC-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.77
Rot. Bonds4

About 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one

5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62023080) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62023080
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESCc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1
InChIInChI=1S/C12H9BrN2O4S/c1-7-2-3-11(20-7)10(16)6-14-5-8(13)4-9(12(14)17)15(18)19/h2-5H,6H2,1H3
InChIKeyYFJVYELOWPANKC-UHFFFAOYSA-N
XLogP2.77
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62023080) is 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is Cc1ccc(C(=O)Cn2cc(Br)cc([N+](=O)[O-])c2=O)s1.
What is the InChIKey of 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is YFJVYELOWPANKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c1-7-2-3-11(20-7)10(16)6-14-5-8(13)4-9(12(14)17)15(18)19/h2-5H,6H2,1H3.
What are the key properties of 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 357.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62023080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).