3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid

C12H15N3O3 — CID 2809925

IUPAC3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-3-1-2-4-8-15)9-10(12(17)18)14-6-5-13-9/h5-6H,1-4,7-8H2,(H,17,18)
InChIKeyDPHNMMLDVQJJLH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.19
Rot. Bonds2

About 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid

3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid (PubChem CID 2809925) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid
PubChem CID2809925
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)N1CCCCCC1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-3-1-2-4-8-15)9-10(12(17)18)14-6-5-13-9/h5-6H,1-4,7-8H2,(H,17,18)
InChIKeyDPHNMMLDVQJJLH-UHFFFAOYSA-N
XLogP1.19
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid (CID 2809925) is 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid?
The InChIKey is DPHNMMLDVQJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(15-7-3-1-2-4-8-15)9-10(12(17)18)14-6-5-13-9/h5-6H,1-4,7-8H2,(H,17,18).
What are the key properties of 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid?
3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 2809925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).