4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one

C10H11BrN2O4 — CID 10662172

IUPAC4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one
SMILESCOc1ccc(Br)c(CCC(=O)C[N+](=O)[O-])n1
InChIInChI=1S/C10H11BrN2O4/c1-17-10-5-3-8(11)9(12-10)4-2-7(14)6-13(15)16/h3,5H,2,4,6H2,1H3
InChIKeyHCVIFQWPHCPDLW-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.63
Rot. Bonds6

About 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one

4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one (PubChem CID 10662172) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one.

Molecular Properties

Compound Name4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one
PubChem CID10662172
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one
SMILESCOc1ccc(Br)c(CCC(=O)C[N+](=O)[O-])n1
InChIInChI=1S/C10H11BrN2O4/c1-17-10-5-3-8(11)9(12-10)4-2-7(14)6-13(15)16/h3,5H,2,4,6H2,1H3
InChIKeyHCVIFQWPHCPDLW-UHFFFAOYSA-N
XLogP1.63
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.63
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

1-(6-methoxy-3-nitro-2-pyridinyl)pentan-2-one
CID 115323440
methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
methyl 3-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]propanoate
CID 142411399
1-cyclopropyl-2-(6-methoxy-3-nitro-2-pyridinyl)ethanol
CID 115323510
2-(2-bromo-3-methylbutyl)-6-methoxy-3-nitropyridine
CID 115323531
(3-bromo-6-nitro-2-pyridinyl)methanol
CID 130772164
5-methoxy-3-(2-nitroethyl)-1H-pyrrolo[3,2-b]pyridine
CID 639514
5-bromo-2-methoxy-4-(2-nitroethyl)pyridine
CID 146273668
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[1-(6-methoxy-3-nitro-2-pyridinyl)propan-2-yl]carbamate
CID 170612180
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
N-(6-methoxy-3-nitro-2-pyridinyl)pentanamide
CID 19759381

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one?
The IUPAC name of 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one (CID 10662172) is 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one.
What is the SMILES notation for 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one?
The canonical SMILES for 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one is COc1ccc(Br)c(CCC(=O)C[N+](=O)[O-])n1.
What is the InChIKey of 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one?
The InChIKey is HCVIFQWPHCPDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-17-10-5-3-8(11)9(12-10)4-2-7(14)6-13(15)16/h3,5H,2,4,6H2,1H3.
What are the key properties of 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one?
4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one has a molecular weight of 303.11 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-6-methoxy-2-pyridinyl)-1-nitrobutan-2-one is sourced from PubChem (CID 10662172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).