3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid

C7H4ClN3O5 — CID 176556713

IUPAC3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid
SMILESNC(=O)c1ncc(C(=O)OCl)nc1C(=O)O
InChIInChI=1S/C7H4ClN3O5/c8-16-7(15)2-1-10-3(5(9)12)4(11-2)6(13)14/h1H,(H2,9,12)(H,13,14)
InChIKeyKQNZZMYWPYDIJO-UHFFFAOYSA-N
MW245.58 g/mol
LogP-0.42
Rot. Bonds3

About 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid

3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid (PubChem CID 176556713) has the molecular formula C7H4ClN3O5 and a molecular weight of 245.58 g/mol. Its IUPAC name is 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid
PubChem CID176556713
Molecular FormulaC7H4ClN3O5
Molecular Weight245.58 g/mol
Exact Mass244.98
IUPAC Name3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid
SMILESNC(=O)c1ncc(C(=O)OCl)nc1C(=O)O
InChIInChI=1S/C7H4ClN3O5/c8-16-7(15)2-1-10-3(5(9)12)4(11-2)6(13)14/h1H,(H2,9,12)(H,13,14)
InChIKeyKQNZZMYWPYDIJO-UHFFFAOYSA-N
XLogP-0.42
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.58
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dicarboxypyrazine-2-carbonyl)oxycarbonylpyrazine-2,6-dicarboxylic acid chloride
CID 19005759
3,6-diacetylpyrazine-2-carboxamide
CID 155203547
3-methoxycarbonyl-6-methylpyrazine-2-carboxylic acid
CID 18668118
5-(5-chloro-2-pyridinyl)pyrazine-2,3-dicarboxamide
CID 69352567
3-amino-5-chloropyrazine-2-carboxylic acid
CID 53418769
5-carbamothioyl-3-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 3001393
4-chloro-5-hydroxy-3-methylpyridine-2-carboxamide
CID 122605050
3-carbamoyl-6-oxo-1H-pyrazine-2-carboxylic acid
CID 12619134
6-amino-3-chloropyrazine-2-carboxylic acid
CID 91873832
5-amino-3-chloropyridine-2-carboxylic acid
CID 71651238
4,5-dichloro-2-methoxycarbonylpyridine-3-carboxylic acid
CID 141464391
quinoxalin-2-yl quinoxaline-2-carboxylate
CID 177101519

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid?
The IUPAC name of 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid (CID 176556713) is 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid is NC(=O)c1ncc(C(=O)OCl)nc1C(=O)O.
What is the InChIKey of 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid?
The InChIKey is KQNZZMYWPYDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O5/c8-16-7(15)2-1-10-3(5(9)12)4(11-2)6(13)14/h1H,(H2,9,12)(H,13,14).
What are the key properties of 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid?
3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid has a molecular weight of 245.58 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-6-chlorooxycarbonylpyrazine-2-carboxylic acid is sourced from PubChem (CID 176556713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).