(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate

C13H12Br2N2O3 — CID 159884925

IUPAC(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cc(Br)ccn1.OCc1cc(Br)ccn1
InChIInChI=1S/C7H6BrNO2.C6H6BrNO/c1-11-7(10)6-4-5(8)2-3-9-6;7-5-1-2-8-6(3-5)4-9/h2-4H,1H3;1-3,9H,4H2
InChIKeyNTZXBTLTJRSJCY-UHFFFAOYSA-N
MW404.06 g/mol
LogP2.97
Rot. Bonds2

About (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate

(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate (PubChem CID 159884925) has the molecular formula C13H12Br2N2O3 and a molecular weight of 404.06 g/mol. Its IUPAC name is (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate
PubChem CID159884925
Molecular FormulaC13H12Br2N2O3
Molecular Weight404.06 g/mol
Exact Mass401.92
IUPAC Name(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate
SMILESCOC(=O)c1cc(Br)ccn1.OCc1cc(Br)ccn1
InChIInChI=1S/C7H6BrNO2.C6H6BrNO/c1-11-7(10)6-4-5(8)2-3-9-6;7-5-1-2-8-6(3-5)4-9/h2-4H,1H3;1-3,9H,4H2
InChIKeyNTZXBTLTJRSJCY-UHFFFAOYSA-N
XLogP2.97
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.06
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-pyridinecarboxylate
CID 17307
2-Carbomethoxypyridine
CID 75569
4-Bromopyridine-2-carboxylic acid
CID 735150
5-Bromopyridine-2-carboxylic acid
CID 608544
Methyl 5-bromopyridine-2-carboxylate
CID 7016458
Ethyl 5-bromopicolinate
CID 12686158
Butyl pyridine-2-carboxylate
CID 79285
3-Bromopyridine-2-carboxylic Acid
CID 2050129
Methyl 4-bromopicolinate
CID 12828947
Methyl 3-bromo-2-pyridinecarboxylate
CID 12828946
4-(Morpholin-4-yl)pyridine-2-carboxylic acid
CID 2474275
Propyl picolinate
CID 12088335

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate?
The IUPAC name of (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate (CID 159884925) is (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate.
What is the SMILES notation for (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate?
The canonical SMILES for (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate is COC(=O)c1cc(Br)ccn1.OCc1cc(Br)ccn1.
What is the InChIKey of (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate?
The InChIKey is NTZXBTLTJRSJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.C6H6BrNO/c1-11-7(10)6-4-5(8)2-3-9-6;7-5-1-2-8-6(3-5)4-9/h2-4H,1H3;1-3,9H,4H2.
What are the key properties of (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate?
(4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate has a molecular weight of 404.06 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-pyridinyl)methanol;methyl 4-bromopyridine-2-carboxylate is sourced from PubChem (CID 159884925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).