3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine

C13H16BrN3O3 — CID 133473697

IUPAC3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CCOC(C2CC2)C1
InChIInChI=1S/C13H16BrN3O3/c14-10-6-15-7-11(17(18)19)13(10)16-9-3-4-20-12(5-9)8-1-2-8/h6-9,12H,1-5H2,(H,15,16)
InChIKeyUCHQRTOFCDXJMB-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine

3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine (PubChem CID 133473697) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
PubChem CID133473697
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NC1CCOC(C2CC2)C1
InChIInChI=1S/C13H16BrN3O3/c14-10-6-15-7-11(17(18)19)13(10)16-9-3-4-20-12(5-9)8-1-2-8/h6-9,12H,1-5H2,(H,15,16)
InChIKeyUCHQRTOFCDXJMB-UHFFFAOYSA-N
XLogP3.12
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.12
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

3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
3-bromo-5-nitro-N-(thian-4-yl)pyridin-4-amine
CID 113343669
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
3-bromo-N-(2-methylcyclopropyl)-5-nitropyridin-4-amine
CID 103877991
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641
3-bromo-N-(2,4-dimethylcyclohexyl)-5-nitropyridin-4-amine
CID 103519381
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587
3-bromo-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-4-amine
CID 103519427
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
3-bromo-5-nitro-N-(2-phenylcyclopropyl)pyridin-4-amine
CID 103519332
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine (CID 133473697) is 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NC1CCOC(C2CC2)C1.
What is the InChIKey of 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine?
The InChIKey is UCHQRTOFCDXJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c14-10-6-15-7-11(17(18)19)13(10)16-9-3-4-20-12(5-9)8-1-2-8/h6-9,12H,1-5H2,(H,15,16).
What are the key properties of 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine?
3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine has a molecular weight of 342.19 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyclopropyloxan-4-yl)-5-nitropyridin-4-amine is sourced from PubChem (CID 133473697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).