3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one

C10H12BrN3O3 — CID 103072915

IUPAC3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
SMILESC=C(CNC)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrN3O3/c1-7(3-12-2)4-13-5-8(11)10(15)9(6-13)14(16)17/h5-6,12H,1,3-4H2,2H3
InChIKeyLXLZVYXBHZVESO-UHFFFAOYSA-N
MW302.13 g/mol
LogP1.29
Rot. Bonds5

About 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one

3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one (PubChem CID 103072915) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one.

Molecular Properties

Compound Name3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
PubChem CID103072915
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
SMILESC=C(CNC)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12BrN3O3/c1-7(3-12-2)4-13-5-8(11)10(15)9(6-13)14(16)17/h5-6,12H,1,3-4H2,2H3
InChIKeyLXLZVYXBHZVESO-UHFFFAOYSA-N
XLogP1.29
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one?
The IUPAC name of 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one (CID 103072915) is 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one.
What is the SMILES notation for 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one?
The canonical SMILES for 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one is C=C(CNC)Cn1cc(Br)c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one?
The InChIKey is LXLZVYXBHZVESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c1-7(3-12-2)4-13-5-8(11)10(15)9(6-13)14(16)17/h5-6,12H,1,3-4H2,2H3.
What are the key properties of 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one?
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one has a molecular weight of 302.13 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one is sourced from PubChem (CID 103072915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).