5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one

C10H14BrN3O4 — CID 61229450

IUPAC5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C10H14BrN3O4/c1-2-12-4-8(15)6-13-5-7(11)3-9(10(13)16)14(17)18/h3,5,8,12,15H,2,4,6H2,1H3
InChIKeyUUYOUKHNGWGIBC-UHFFFAOYSA-N
MW320.14 g/mol
LogP0.49
Rot. Bonds6

About 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one

5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (PubChem CID 61229450) has the molecular formula C10H14BrN3O4 and a molecular weight of 320.14 g/mol. Its IUPAC name is 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
PubChem CID61229450
Molecular FormulaC10H14BrN3O4
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC Name5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C10H14BrN3O4/c1-2-12-4-8(15)6-13-5-7(11)3-9(10(13)16)14(17)18/h3,5,8,12,15H,2,4,6H2,1H3
InChIKeyUUYOUKHNGWGIBC-UHFFFAOYSA-N
XLogP0.49
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
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-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (CID 61229450) is 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is CCNCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The InChIKey is UUYOUKHNGWGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4/c1-2-12-4-8(15)6-13-5-7(11)3-9(10(13)16)14(17)18/h3,5,8,12,15H,2,4,6H2,1H3.
What are the key properties of 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one has a molecular weight of 320.14 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is sourced from PubChem (CID 61229450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).