(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate

C16H12N2O5 — CID 7950062

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cn1
InChIInChI=1S/C16H12N2O5/c1-9-6-18-13(7-17-9)16(21)22-8-10-4-15(20)23-14-5-11(19)2-3-12(10)14/h2-7,19H,8H2,1H3
InChIKeyNCAKFYHXJQGHAT-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.95
Rot. Bonds3

About (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate

(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate (PubChem CID 7950062) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
PubChem CID7950062
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cn1
InChIInChI=1S/C16H12N2O5/c1-9-6-18-13(7-17-9)16(21)22-8-10-4-15(20)23-14-5-11(19)2-3-12(10)14/h2-7,19H,8H2,1H3
InChIKeyNCAKFYHXJQGHAT-UHFFFAOYSA-N
XLogP1.95
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-3-carboxylate
CID 30402357
(7-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chloro-2,6-dimethylphenoxy)acetate
CID 8631396
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-pent-2-enoate
CID 8673363
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methylphenyl)sulfanylacetate
CID 7675933
(7-hydroxy-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
CID 8535591
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
(7-hydroxy-2-oxochromen-4-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985800
(7-methyl-2-oxochromen-4-yl)methyl 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414844
(7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513438

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate (CID 7950062) is (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cn1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is NCAKFYHXJQGHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-9-6-18-13(7-17-9)16(21)22-8-10-4-15(20)23-14-5-11(19)2-3-12(10)14/h2-7,19H,8H2,1H3.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate?
(7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).