(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate

C16H11ClN2O4 — CID 7702436

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cnccn3)c2cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-9-4-14-11(6-12(9)17)10(5-15(20)23-14)8-22-16(21)13-7-18-2-3-19-13/h2-7H,8H2,1H3
InChIKeyMDFBRSVPFHIXDB-UHFFFAOYSA-N
MW330.73 g/mol
LogP2.90
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate (PubChem CID 7702436) has the molecular formula C16H11ClN2O4 and a molecular weight of 330.73 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
PubChem CID7702436
Molecular FormulaC16H11ClN2O4
Molecular Weight330.73 g/mol
Exact Mass330.04
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cnccn3)c2cc1Cl
InChIInChI=1S/C16H11ClN2O4/c1-9-4-14-11(6-12(9)17)10(5-15(20)23-14)8-22-16(21)13-7-18-2-3-19-13/h2-7H,8H2,1H3
InChIKeyMDFBRSVPFHIXDB-UHFFFAOYSA-N
XLogP2.90
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.73
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661826
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate (CID 7702436) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cnccn3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate?
The InChIKey is MDFBRSVPFHIXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4/c1-9-4-14-11(6-12(9)17)10(5-15(20)23-14)8-22-16(21)13-7-18-2-3-19-13/h2-7H,8H2,1H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate has a molecular weight of 330.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate is sourced from PubChem (CID 7702436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).