1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one

C11H9BrN4O3 — CID 103962092

IUPAC1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
SMILESNc1cc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C11H9BrN4O3/c12-8-5-15(6-9(11(8)17)16(18)19)4-7-1-2-14-10(13)3-7/h1-3,5-6H,4H2,(H2,13,14)
InChIKeyRACKAFYQQRKBKU-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.54
Rot. Bonds3

About 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one

1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one (PubChem CID 103962092) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
PubChem CID103962092
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
SMILESNc1cc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)ccn1
InChIInChI=1S/C11H9BrN4O3/c12-8-5-15(6-9(11(8)17)16(18)19)4-7-1-2-14-10(13)3-7/h1-3,5-6H,4H2,(H2,13,14)
InChIKeyRACKAFYQQRKBKU-UHFFFAOYSA-N
XLogP1.54
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
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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Related Compounds

4-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464555
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
CID 116519285
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
CID 113359273
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
4-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62466940
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
CID 103962147
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
4-[(2,4-dimethyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 62464439

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one (CID 103962092) is 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one is Nc1cc(Cn2cc(Br)c(=O)c([N+](=O)[O-])c2)ccn1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one?
The InChIKey is RACKAFYQQRKBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c12-8-5-15(6-9(11(8)17)16(18)19)4-7-1-2-14-10(13)3-7/h1-3,5-6H,4H2,(H2,13,14).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one?
1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one has a molecular weight of 325.12 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one is sourced from PubChem (CID 103962092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).