5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane

C28H45Br2ClI3N3O2 — CID 159005222

IUPAC5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane
SMILESCC(C)C(=O)Cc1cncc(Br)c1.CC(C)C(=O)Cl.CCC.CCC(I)I.CCCI.Nc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO.C5H5BrN2.C4H7ClO.C3H6I2.C3H7I.C3H8/c1-7(2)10(13)4-8-3-9(11)6-12-5-8;6-4-1-5(7)3-8-2-4;1-3(2)4(5)6;1-2-3(4)5;1-2-3-4;1-3-2/h3,5-7H,4H2,1-2H3;1-3H,7H2;3H,1-2H3;3H,2H2,1H3;2-3H2,1H3;3H2,1-2H3
InChIKeyJRVJLSKMJFQBME-UHFFFAOYSA-N
MW1031.66 g/mol
LogP11.29
Rot. Bonds6

About 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane

5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane (PubChem CID 159005222) has the molecular formula C28H45Br2ClI3N3O2 and a molecular weight of 1031.66 g/mol. Its IUPAC name is 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane.

Molecular Properties

Compound Name5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane
PubChem CID159005222
Molecular FormulaC28H45Br2ClI3N3O2
Molecular Weight1031.66 g/mol
Exact Mass1028.87
IUPAC Name5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane
SMILESCC(C)C(=O)Cc1cncc(Br)c1.CC(C)C(=O)Cl.CCC.CCC(I)I.CCCI.Nc1cncc(Br)c1
InChIInChI=1S/C10H12BrNO.C5H5BrN2.C4H7ClO.C3H6I2.C3H7I.C3H8/c1-7(2)10(13)4-8-3-9(11)6-12-5-8;6-4-1-5(7)3-8-2-4;1-3(2)4(5)6;1-2-3(4)5;1-2-3-4;1-3-2/h3,5-7H,4H2,1-2H3;1-3H,7H2;3H,1-2H3;3H,2H2,1H3;2-3H2,1H3;3H2,1-2H3
InChIKeyJRVJLSKMJFQBME-UHFFFAOYSA-N
XLogP11.29
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.66
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane?
The IUPAC name of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane (CID 159005222) is 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane.
What is the SMILES notation for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane?
The canonical SMILES for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane is CC(C)C(=O)Cc1cncc(Br)c1.CC(C)C(=O)Cl.CCC.CCC(I)I.CCCI.Nc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane?
The InChIKey is JRVJLSKMJFQBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO.C5H5BrN2.C4H7ClO.C3H6I2.C3H7I.C3H8/c1-7(2)10(13)4-8-3-9(11)6-12-5-8;6-4-1-5(7)3-8-2-4;1-3(2)4(5)6;1-2-3(4)5;1-2-3-4;1-3-2/h3,5-7H,4H2,1-2H3;1-3H,7H2;3H,1-2H3;3H,2H2,1H3;2-3H2,1H3;3H2,1-2H3.
What are the key properties of 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane?
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane has a molecular weight of 1031.66 g/mol, XLogP of 11.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;1,1-diiodopropane;1-iodopropane;2-methylpropanoyl chloride;propane is sourced from PubChem (CID 159005222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).