5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate

C17H17Br2Cl3N2O5 — CID 158463662

IUPAC5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)c1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl
InChIInChI=1S/C6H3BrClNO2.C6H5BrClNO.C5H9ClO2/c7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4;1-4(2)3-8-5(6)7/h1-2H,(H,10,11);1-2,10H,3H2;4H,3H2,1-2H3
InChIKeyHFMHNEUWJXIWFV-UHFFFAOYSA-N
MW595.50 g/mol
LogP6.20
Rot. Bonds4

About 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate

5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate (PubChem CID 158463662) has the molecular formula C17H17Br2Cl3N2O5 and a molecular weight of 595.50 g/mol. Its IUPAC name is 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate.

Molecular Properties

Compound Name5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate
PubChem CID158463662
Molecular FormulaC17H17Br2Cl3N2O5
Molecular Weight595.50 g/mol
Exact Mass591.86
IUPAC Name5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate
SMILESCC(C)COC(=O)Cl.O=C(O)c1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl
InChIInChI=1S/C6H3BrClNO2.C6H5BrClNO.C5H9ClO2/c7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4;1-4(2)3-8-5(6)7/h1-2H,(H,10,11);1-2,10H,3H2;4H,3H2,1-2H3
InChIKeyHFMHNEUWJXIWFV-UHFFFAOYSA-N
XLogP6.20
TPSA109.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.50
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-5-chloropyridine-2-carboxylic acid
CID 45933812
5-Bromo-3-chloropyridine-2-carboxylic acid
CID 45933815
Ethyl 5-bromo-3-chloropicolinate
CID 46311457
3,6-Dichloropyridine-2-carboxylic acid;pyridine-2-carboxylic acid
CID 135285056
3,6-Dichloropyridine-2-carboxylic acid;pyridine
CID 137368232
4-Bromopyridine-2-carboxylic acid;(4-bromo-2-pyridinyl)methanol
CID 157710140
5-Bromo-3-chloropyridine-2-carbaldehyde;(5-bromo-3-chloro-2-pyridinyl)methanol;methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 158082250
Methyl 5-bromo-6-chloropyridine-2-carboxylate;methyl 5-bromo-1-oxidopyridin-1-ium-2-carboxylate
CID 158754543
5-Chloro-3-(trideuteriomethoxymethyl)pyridine-2-carboxylic acid
CID 158887870
5-Bromo-3-chloropyridine-2-carboxylic acid;methyl 5-bromo-3-chloropyridine-2-carboxylate
CID 159074641
5-Chloropyridine-2-carboxylic acid;ethanol;ethyl 5-chloropyridine-2-carboxylate;sulfuric acid
CID 159356710
Ethyl 4-bromo-3-chloro-6-(hydroxymethyl)pyridine-2-carboxylate;ethyl 4-bromo-5-chloro-6-(hydroxymethyl)pyridine-2-carboxylate
CID 159707151

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate?
The IUPAC name of 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate (CID 158463662) is 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate.
What is the SMILES notation for 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate?
The canonical SMILES for 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate is CC(C)COC(=O)Cl.O=C(O)c1ncc(Br)cc1Cl.OCc1ncc(Br)cc1Cl.
What is the InChIKey of 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate?
The InChIKey is HFMHNEUWJXIWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO2.C6H5BrClNO.C5H9ClO2/c7-3-1-4(8)5(6(10)11)9-2-3;7-4-1-5(8)6(3-10)9-2-4;1-4(2)3-8-5(6)7/h1-2H,(H,10,11);1-2,10H,3H2;4H,3H2,1-2H3.
What are the key properties of 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate?
5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate has a molecular weight of 595.50 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloropyridine-2-carboxylic acid;(5-bromo-3-chloro-2-pyridinyl)methanol;2-methylpropyl carbonochloridate is sourced from PubChem (CID 158463662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).