3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine

C24H27BrN6O7 — CID 158990444

IUPAC3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine
SMILESCOc1ncc(N)cc1C1CC1.COc1ncc([N+](=O)[O-])cc1Br.COc1ncc([N+](=O)[O-])cc1C1CC1
InChIInChI=1S/C9H10N2O3.C9H12N2O.C6H5BrN2O3/c1-14-9-8(6-2-3-6)4-7(5-10-9)11(12)13;1-12-9-8(6-2-3-6)4-7(10)5-11-9;1-12-6-5(7)2-4(3-8-6)9(10)11/h4-6H,2-3H2,1H3;4-6H,2-3,10H2,1H3;2-3H,1H3
InChIKeyJQCCOEJQAIIEFP-UHFFFAOYSA-N
MW591.42 g/mol
LogP5.19
Rot. Bonds7

About 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine

3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine (PubChem CID 158990444) has the molecular formula C24H27BrN6O7 and a molecular weight of 591.42 g/mol. Its IUPAC name is 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine.

Molecular Properties

Compound Name3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine
PubChem CID158990444
Molecular FormulaC24H27BrN6O7
Molecular Weight591.42 g/mol
Exact Mass590.11
IUPAC Name3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine
SMILESCOc1ncc(N)cc1C1CC1.COc1ncc([N+](=O)[O-])cc1Br.COc1ncc([N+](=O)[O-])cc1C1CC1
InChIInChI=1S/C9H10N2O3.C9H12N2O.C6H5BrN2O3/c1-14-9-8(6-2-3-6)4-7(5-10-9)11(12)13;1-12-9-8(6-2-3-6)4-7(10)5-11-9;1-12-6-5(7)2-4(3-8-6)9(10)11/h4-6H,2-3H2,1H3;4-6H,2-3,10H2,1H3;2-3H,1H3
InChIKeyJQCCOEJQAIIEFP-UHFFFAOYSA-N
XLogP5.19
TPSA178.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine?
The IUPAC name of 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine (CID 158990444) is 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine.
What is the SMILES notation for 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine?
The canonical SMILES for 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine is COc1ncc(N)cc1C1CC1.COc1ncc([N+](=O)[O-])cc1Br.COc1ncc([N+](=O)[O-])cc1C1CC1.
What is the InChIKey of 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine?
The InChIKey is JQCCOEJQAIIEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3.C9H12N2O.C6H5BrN2O3/c1-14-9-8(6-2-3-6)4-7(5-10-9)11(12)13;1-12-9-8(6-2-3-6)4-7(10)5-11-9;1-12-6-5(7)2-4(3-8-6)9(10)11/h4-6H,2-3H2,1H3;4-6H,2-3,10H2,1H3;2-3H,1H3.
What are the key properties of 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine?
3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine has a molecular weight of 591.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxy-5-nitropyridine;3-cyclopropyl-2-methoxy-5-nitropyridine;5-cyclopropyl-6-methoxypyridin-3-amine is sourced from PubChem (CID 158990444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).