5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one

C13H11BrN2O4 — CID 75377330

IUPAC5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H11BrN2O4/c1-20-11-3-4-12(16(18)19)9(6-11)7-15-8-10(14)2-5-13(15)17/h2-6,8H,7H2,1H3
InChIKeySTWBQTVGQQXFDX-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.58
Rot. Bonds4

About 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one

5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one (PubChem CID 75377330) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one
PubChem CID75377330
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one
SMILESCOc1ccc([N+](=O)[O-])c(Cn2cc(Br)ccc2=O)c1
InChIInChI=1S/C13H11BrN2O4/c1-20-11-3-4-12(16(18)19)9(6-11)7-15-8-10(14)2-5-13(15)17/h2-6,8H,7H2,1H3
InChIKeySTWBQTVGQQXFDX-UHFFFAOYSA-N
XLogP2.58
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
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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Related Compounds

ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
5-bromo-1-[(4-fluoro-3-nitrophenyl)methyl]pyridin-2-one
CID 129052076
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
[4-bromo-2-(5-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 102702893
5-amino-1-[(2,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484405
2-[2-[4-[(5-methoxy-2-nitrophenyl)methyl]piperazin-1-yl]ethyl]phenol
CID 141062176
5-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-one
CID 70330688
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 47214230

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one (CID 75377330) is 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one is COc1ccc([N+](=O)[O-])c(Cn2cc(Br)ccc2=O)c1.
What is the InChIKey of 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one?
The InChIKey is STWBQTVGQQXFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-20-11-3-4-12(16(18)19)9(6-11)7-15-8-10(14)2-5-13(15)17/h2-6,8H,7H2,1H3.
What are the key properties of 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one?
5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one has a molecular weight of 339.15 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-methoxy-2-nitrophenyl)methyl]pyridin-2-one is sourced from PubChem (CID 75377330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).