8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid

C20H19BrN4O4 — CID 158197719

IUPAC8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid
SMILESC.C.O=C(O)c1ccc2cncc(Br)c2n1.O=C(O)c1ccc2cnccc2n1
InChIInChI=1S/C9H5BrN2O2.C9H6N2O2.2CH4/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;12-9(13)8-2-1-6-5-10-4-3-7(6)11-8;;/h1-4H,(H,13,14);1-5H,(H,12,13);2*1H4
InChIKeyGANSDIYRDWDKCE-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.69
Rot. Bonds2

About 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid

8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid (PubChem CID 158197719) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid
PubChem CID158197719
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid
SMILESC.C.O=C(O)c1ccc2cncc(Br)c2n1.O=C(O)c1ccc2cnccc2n1
InChIInChI=1S/C9H5BrN2O2.C9H6N2O2.2CH4/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;12-9(13)8-2-1-6-5-10-4-3-7(6)11-8;;/h1-4H,(H,13,14);1-5H,(H,12,13);2*1H4
InChIKeyGANSDIYRDWDKCE-UHFFFAOYSA-N
XLogP4.69
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid?
The IUPAC name of 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid (CID 158197719) is 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid.
What is the SMILES notation for 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid?
The canonical SMILES for 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid is C.C.O=C(O)c1ccc2cncc(Br)c2n1.O=C(O)c1ccc2cnccc2n1.
What is the InChIKey of 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid?
The InChIKey is GANSDIYRDWDKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O2.C9H6N2O2.2CH4/c10-6-4-11-3-5-1-2-7(9(13)14)12-8(5)6;12-9(13)8-2-1-6-5-10-4-3-7(6)11-8;;/h1-4H,(H,13,14);1-5H,(H,12,13);2*1H4.
What are the key properties of 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid?
8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid has a molecular weight of 459.30 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,6-naphthyridine-2-carboxylic acid;methane;1,6-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 158197719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).