2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine

C9H12BrN3O3 — CID 103519802

IUPAC2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
SMILESCNCC(C)Oc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3/c1-6(3-11-2)16-9-7(10)4-12-5-8(9)13(14)15/h4-6,11H,3H2,1-2H3
InChIKeyQHFOGJVOBVBJSK-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.74
Rot. Bonds5

About 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine

2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine (PubChem CID 103519802) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
PubChem CID103519802
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
SMILESCNCC(C)Oc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3/c1-6(3-11-2)16-9-7(10)4-12-5-8(9)13(14)15/h4-6,11H,3H2,1-2H3
InChIKeyQHFOGJVOBVBJSK-UHFFFAOYSA-N
XLogP1.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.74
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

N-methyl-2-(2-methyl-6-nitrophenoxy)propan-1-amine
CID 115554059
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
1-[(3-bromo-5-nitro-4-pyridinyl)oxy]-2-methylbutan-2-amine
CID 103519820
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 104629629
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]aniline
CID 103519719
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine?
The IUPAC name of 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine (CID 103519802) is 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine.
What is the SMILES notation for 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine?
The canonical SMILES for 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine is CNCC(C)Oc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine?
The InChIKey is QHFOGJVOBVBJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-6(3-11-2)16-9-7(10)4-12-5-8(9)13(14)15/h4-6,11H,3H2,1-2H3.
What are the key properties of 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine?
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine has a molecular weight of 290.12 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine is sourced from PubChem (CID 103519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).