1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol

C13H18BrN3O3 — CID 107407331

IUPAC1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCc1c([N+](=O)[O-])cnc(N2CCCC(C)(O)CC2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)8-15-12(11(9)14)16-6-3-4-13(2,18)5-7-16/h8,18H,3-7H2,1-2H3
InChIKeyXYYLULAOVSHZIB-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol

1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol (PubChem CID 107407331) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
PubChem CID107407331
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCc1c([N+](=O)[O-])cnc(N2CCCC(C)(O)CC2)c1Br
InChIInChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)8-15-12(11(9)14)16-6-3-4-13(2,18)5-7-16/h8,18H,3-7H2,1-2H3
InChIKeyXYYLULAOVSHZIB-UHFFFAOYSA-N
XLogP2.80
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 104508244
1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407437
5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
CID 136868752
1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407312
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-5-methylpiperidine-3-carboxylic acid
CID 122106600
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
CID 107404900

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol (CID 107407331) is 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol is Cc1c([N+](=O)[O-])cnc(N2CCCC(C)(O)CC2)c1Br.
What is the InChIKey of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
The InChIKey is XYYLULAOVSHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-9-10(17(19)20)8-15-12(11(9)14)16-6-3-4-13(2,18)5-7-16/h8,18H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol?
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol has a molecular weight of 344.21 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).