3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid

C14H13BrN2O6 — CID 175589374

IUPAC3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid
SMILESCOc1ccc(-c2cncc(Br)c2C(=O)O)cc1OC.O=NO
InChIInChI=1S/C14H12BrNO4.HNO2/c1-19-11-4-3-8(5-12(11)20-2)9-6-16-7-10(15)13(9)14(17)18;2-1-3/h3-7H,1-2H3,(H,17,18);(H,2,3)
InChIKeyLBDGRKULCQQYNA-UHFFFAOYSA-N
MW385.17 g/mol
LogP3.37
Rot. Bonds4

About 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid

3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid (PubChem CID 175589374) has the molecular formula C14H13BrN2O6 and a molecular weight of 385.17 g/mol. Its IUPAC name is 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid.

Molecular Properties

Compound Name3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid
PubChem CID175589374
Molecular FormulaC14H13BrN2O6
Molecular Weight385.17 g/mol
Exact Mass384.00
IUPAC Name3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid
SMILESCOc1ccc(-c2cncc(Br)c2C(=O)O)cc1OC.O=NO
InChIInChI=1S/C14H12BrNO4.HNO2/c1-19-11-4-3-8(5-12(11)20-2)9-6-16-7-10(15)13(9)14(17)18;2-1-3/h3-7H,1-2H3,(H,17,18);(H,2,3)
InChIKeyLBDGRKULCQQYNA-UHFFFAOYSA-N
XLogP3.37
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid?
The IUPAC name of 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid (CID 175589374) is 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid.
What is the SMILES notation for 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid?
The canonical SMILES for 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid is COc1ccc(-c2cncc(Br)c2C(=O)O)cc1OC.O=NO.
What is the InChIKey of 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid?
The InChIKey is LBDGRKULCQQYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4.HNO2/c1-19-11-4-3-8(5-12(11)20-2)9-6-16-7-10(15)13(9)14(17)18;2-1-3/h3-7H,1-2H3,(H,17,18);(H,2,3).
What are the key properties of 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid?
3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid has a molecular weight of 385.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3,4-dimethoxyphenyl)pyridine-4-carboxylic acid;nitrous acid is sourced from PubChem (CID 175589374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).