(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate

C16H12ClN3O2 — CID 7594610

IUPAC(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc3ccccc3nc2Cl)cn1
InChIInChI=1S/C16H12ClN3O2/c1-10-7-19-14(8-18-10)16(21)22-9-12-6-11-4-2-3-5-13(11)20-15(12)17/h2-8H,9H2,1H3
InChIKeyYWDQUGBAQNOSOW-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.34
Rot. Bonds3

About (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate

(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 7594610) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID7594610
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc3ccccc3nc2Cl)cn1
InChIInChI=1S/C16H12ClN3O2/c1-10-7-19-14(8-18-10)16(21)22-9-12-6-11-4-2-3-5-13(11)20-15(12)17/h2-8H,9H2,1H3
InChIKeyYWDQUGBAQNOSOW-UHFFFAOYSA-N
XLogP3.34
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate (CID 7594610) is (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2cc3ccccc3nc2Cl)cn1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is YWDQUGBAQNOSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-10-7-19-14(8-18-10)16(21)22-9-12-6-11-4-2-3-5-13(11)20-15(12)17/h2-8H,9H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate?
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7594610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).