5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one

C9H11BrN2O5 — CID 61227920

IUPAC5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCOCCO
InChIInChI=1S/C9H11BrN2O5/c10-7-5-8(12(15)16)9(14)11(6-7)1-3-17-4-2-13/h5-6,13H,1-4H2
InChIKeySWKBLCXEZHIHHH-UHFFFAOYSA-N
MW307.10 g/mol
LogP0.53
Rot. Bonds6

About 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one

5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one (PubChem CID 61227920) has the molecular formula C9H11BrN2O5 and a molecular weight of 307.10 g/mol. Its IUPAC name is 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one
PubChem CID61227920
Molecular FormulaC9H11BrN2O5
Molecular Weight307.10 g/mol
Exact Mass305.99
IUPAC Name5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(Br)cn1CCOCCO
InChIInChI=1S/C9H11BrN2O5/c10-7-5-8(12(15)16)9(14)11(6-7)1-3-17-4-2-13/h5-6,13H,1-4H2
InChIKeySWKBLCXEZHIHHH-UHFFFAOYSA-N
XLogP0.53
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.10
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one (CID 61227920) is 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one is O=c1c([N+](=O)[O-])cc(Br)cn1CCOCCO.
What is the InChIKey of 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one?
The InChIKey is SWKBLCXEZHIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O5/c10-7-5-8(12(15)16)9(14)11(6-7)1-3-17-4-2-13/h5-6,13H,1-4H2.
What are the key properties of 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one?
5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one has a molecular weight of 307.10 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(2-hydroxyethoxy)ethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61227920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).