2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid

C14H16Br2N2O8S — CID 162184309

IUPAC2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
SMILESC.COC(=O)c1ccnc(Br)c1.O=C(O)c1ccnc(Br)c1.O=S(=O)(O)O
InChIInChI=1S/C7H6BrNO2.C6H4BrNO2.CH4.H2O4S/c1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;;1-5(2,3)4/h2-4H,1H3;1-3H,(H,9,10);1H4;(H2,1,2,3,4)
InChIKeyYABUUHZODWOEPI-UHFFFAOYSA-N
MW532.16 g/mol
LogP3.16
Rot. Bonds2

About 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid

2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid (PubChem CID 162184309) has the molecular formula C14H16Br2N2O8S and a molecular weight of 532.16 g/mol. Its IUPAC name is 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid.

Molecular Properties

Compound Name2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
PubChem CID162184309
Molecular FormulaC14H16Br2N2O8S
Molecular Weight532.16 g/mol
Exact Mass529.90
IUPAC Name2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid
SMILESC.COC(=O)c1ccnc(Br)c1.O=C(O)c1ccnc(Br)c1.O=S(=O)(O)O
InChIInChI=1S/C7H6BrNO2.C6H4BrNO2.CH4.H2O4S/c1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;;1-5(2,3)4/h2-4H,1H3;1-3H,(H,9,10);1H4;(H2,1,2,3,4)
InChIKeyYABUUHZODWOEPI-UHFFFAOYSA-N
XLogP3.16
TPSA163.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.16
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 176901166
2-[(2-bromopyridine-4-carbonyl)amino]pyridine-4-carboxylic acid
CID 114037370
4-chloro-3-iodobenzoic acid;methyl 4-chloro-3-iodobenzoate;sulfuric acid
CID 158054837
(3-methoxy-3-methylbutyl) 2-bromopyridine-4-carboxylate
CID 102979052
methyl 1-bromoisoquinoline-6-carboxylate
CID 82571453
2-bromo-N-(2-methyl-2-methylsulfonylpropyl)pyridine-4-carboxamide
CID 113255247
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 86661353
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
2-bromo-N-[2-(tert-butylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 103752009

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid?
The IUPAC name of 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid (CID 162184309) is 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid.
What is the SMILES notation for 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid?
The canonical SMILES for 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid is C.COC(=O)c1ccnc(Br)c1.O=C(O)c1ccnc(Br)c1.O=S(=O)(O)O.
What is the InChIKey of 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid?
The InChIKey is YABUUHZODWOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2.C6H4BrNO2.CH4.H2O4S/c1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;;1-5(2,3)4/h2-4H,1H3;1-3H,(H,9,10);1H4;(H2,1,2,3,4).
What are the key properties of 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid?
2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid has a molecular weight of 532.16 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-4-carboxylic acid;methane;methyl 2-bromopyridine-4-carboxylate;sulfuric acid is sourced from PubChem (CID 162184309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).