butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate

C9H11ClN2O3 — CID 91884494

IUPACbutyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c[nH]c1=O
InChIInChI=1S/C9H11ClN2O3/c1-2-3-4-15-9(14)7-8(13)11-5-6(10)12-7/h5H,2-4H2,1H3,(H,11,13)
InChIKeyWRMWPDJDVXBMMA-UHFFFAOYSA-N
MW230.65 g/mol
LogP1.38
Rot. Bonds4

About butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate

butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate (PubChem CID 91884494) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate
PubChem CID91884494
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Namebutyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate
SMILESCCCCOC(=O)c1nc(Cl)c[nH]c1=O
InChIInChI=1S/C9H11ClN2O3/c1-2-3-4-15-9(14)7-8(13)11-5-6(10)12-7/h5H,2-4H2,1H3,(H,11,13)
InChIKeyWRMWPDJDVXBMMA-UHFFFAOYSA-N
XLogP1.38
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-amino-6-chloropyrazine-2-carboxylate
CID 91884483
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
nonyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 91732266
2-oxo-5-propoxy-1H-pyrazine-3-carboxamide
CID 156787812
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
butyl 1H-imidazole-5-carboxylate
CID 22988126
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
butyl 4-chloro-7-hydroxythieno[3,2-c]pyridine-6-carboxylate
CID 87318571
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827

Frequently Asked Questions

What is the IUPAC name of butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate?
The IUPAC name of butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate (CID 91884494) is butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate.
What is the SMILES notation for butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate?
The canonical SMILES for butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate is CCCCOC(=O)c1nc(Cl)c[nH]c1=O.
What is the InChIKey of butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate?
The InChIKey is WRMWPDJDVXBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-2-3-4-15-9(14)7-8(13)11-5-6(10)12-7/h5H,2-4H2,1H3,(H,11,13).
What are the key properties of butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate?
butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate has a molecular weight of 230.65 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-chloro-2-oxo-1H-pyrazine-3-carboxylate is sourced from PubChem (CID 91884494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).