5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane

C56H69Br2Cl3N8O10 — CID 157362250

IUPAC5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl.[C-]#[N+]c1cnc(C(=O)O)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16N2O2.C11H11ClN2O2.C10H11BrClNO2.C10H8N2O2.C6H3BrClNO2.5CH4/c1-14(2,3)18-13(17)12-11(9-5-6-9)7-10(15-4)8-16-12;1-11(2,3)16-10(15)9-8(12)5-7(13-4)6-14-9;1-10(2,3)15-9(14)8-7(12)4-6(11)5-13-8;1-11-7-4-8(6-2-3-6)9(10(13)14)12-5-7;7-3-1-4(8)5(6(10)11)9-2-3;;;;;/h7-9H,5-6H2,1-3H3;5-6H,1-3H3;4-5H,1-3H3;4-6H,2-3H2,(H,13,14);1-2H,(H,10,11);5*1H4
InChIKeyBITSXSGJISTUHR-UHFFFAOYSA-N
MW1280.38 g/mol
LogP17.74
Rot. Bonds7

About 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane

5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane (PubChem CID 157362250) has the molecular formula C56H69Br2Cl3N8O10 and a molecular weight of 1280.38 g/mol. Its IUPAC name is 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane.

Molecular Properties

Compound Name5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane
PubChem CID157362250
Molecular FormulaC56H69Br2Cl3N8O10
Molecular Weight1280.38 g/mol
Exact Mass1276.26
IUPAC Name5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl.[C-]#[N+]c1cnc(C(=O)O)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C14H16N2O2.C11H11ClN2O2.C10H11BrClNO2.C10H8N2O2.C6H3BrClNO2.5CH4/c1-14(2,3)18-13(17)12-11(9-5-6-9)7-10(15-4)8-16-12;1-11(2,3)16-10(15)9-8(12)5-7(13-4)6-14-9;1-10(2,3)15-9(14)8-7(12)4-6(11)5-13-8;1-11-7-4-8(6-2-3-6)9(10(13)14)12-5-7;7-3-1-4(8)5(6(10)11)9-2-3;;;;;/h7-9H,5-6H2,1-3H3;5-6H,1-3H3;4-5H,1-3H3;4-6H,2-3H2,(H,13,14);1-2H,(H,10,11);5*1H4
InChIKeyBITSXSGJISTUHR-UHFFFAOYSA-N
XLogP17.74
TPSA231.03 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001280.38
LogP ≤ 517.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane with MolForge

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Related Compounds

3-Bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
CID 158858402
CID 160169388
CID 160169388
2-[3,5-Dichloro-2-(hydroxymethyl)-4-pyridinyl]acetic acid;3,5-dichloro-4-methylpyridine;3,5-dichloropyridine;methyl 2-(2-bromo-3,5-dichloro-4-pyridinyl)acetate;methyl 2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]acetate;methyl 2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)acetate;methyl 3,5-dichloro-4-(2-methoxy-2-oxoethyl)pyridine-2-carboxylate;methyl 2-(3,5-dichloro-4-pyridinyl)acetate;molecular iodine
CID 167560447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane?
The IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane (CID 157362250) is 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane.
What is the SMILES notation for 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane?
The canonical SMILES for 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane is C.C.C.C.C.CC(C)(C)OC(=O)c1ncc(Br)cc1Cl.O=C(O)c1ncc(Br)cc1Cl.[C-]#[N+]c1cnc(C(=O)O)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(C2CC2)c1.[C-]#[N+]c1cnc(C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane?
The InChIKey is BITSXSGJISTUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C11H11ClN2O2.C10H11BrClNO2.C10H8N2O2.C6H3BrClNO2.5CH4/c1-14(2,3)18-13(17)12-11(9-5-6-9)7-10(15-4)8-16-12;1-11(2,3)16-10(15)9-8(12)5-7(13-4)6-14-9;1-10(2,3)15-9(14)8-7(12)4-6(11)5-13-8;1-11-7-4-8(6-2-3-6)9(10(13)14)12-5-7;7-3-1-4(8)5(6(10)11)9-2-3;;;;;/h7-9H,5-6H2,1-3H3;5-6H,1-3H3;4-5H,1-3H3;4-6H,2-3H2,(H,13,14);1-2H,(H,10,11);5*1H4.
What are the key properties of 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane?
5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane has a molecular weight of 1280.38 g/mol, XLogP of 17.74, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloropyridine-2-carboxylic acid;tert-butyl 5-bromo-3-chloropyridine-2-carboxylate;tert-butyl 3-chloro-5-isocyanopyridine-2-carboxylate;tert-butyl 3-cyclopropyl-5-isocyanopyridine-2-carboxylate;3-cyclopropyl-5-isocyanopyridine-2-carboxylic acid;methane is sourced from PubChem (CID 157362250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).