ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate

C14H13N3O4 — CID 14690257

IUPACethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate
SMILESCCOC(=O)n1nnc2cc3c(C)c(C)c(=O)oc3cc21
InChIInChI=1S/C14H13N3O4/c1-4-20-14(19)17-11-6-12-9(5-10(11)15-16-17)7(2)8(3)13(18)21-12/h5-6H,4H2,1-3H3
InChIKeyUZDRKKCZYLQJDW-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.16
Rot. Bonds1

About ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate

ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate (PubChem CID 14690257) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate
PubChem CID14690257
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Nameethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate
SMILESCCOC(=O)n1nnc2cc3c(C)c(C)c(=O)oc3cc21
InChIInChI=1S/C14H13N3O4/c1-4-20-14(19)17-11-6-12-9(5-10(11)15-16-17)7(2)8(3)13(18)21-12/h5-6H,4H2,1-3H3
InChIKeyUZDRKKCZYLQJDW-UHFFFAOYSA-N
XLogP2.16
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
ethyl 4-methylbenzotriazole-1-carboxylate
CID 67917152
ethyl (E)-3-(5,6,7-trimethyl-2-oxochromen-3-yl)prop-2-enoate
CID 66560052
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate
CID 66926500
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-methylacetamide;ethane
CID 164588773
2,3,5,6-tetramethylfuro[3,2-g]chromen-7-one
CID 707707
ethyl 7-hydroxy-5-methyl-2-oxochromene-3-carboxylate
CID 23085530
ethyl 2,8-dimethyl-5-oxochromeno[3,4-c]pyridine-1-carboxylate
CID 10613929

Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate?
The IUPAC name of ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate (CID 14690257) is ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate?
The canonical SMILES for ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate is CCOC(=O)n1nnc2cc3c(C)c(C)c(=O)oc3cc21.
What is the InChIKey of ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate?
The InChIKey is UZDRKKCZYLQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-4-20-14(19)17-11-6-12-9(5-10(11)15-16-17)7(2)8(3)13(18)21-12/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate?
ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethyl-6-oxopyrano[3,2-f]benzotriazole-3-carboxylate is sourced from PubChem (CID 14690257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).