(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C18H12ClN3O4 — CID 8554603

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCn2nnc3ccccc3c2=O)oc2ccc(Cl)cc12
InChIInChI=1S/C18H12ClN3O4/c1-10-13-8-11(19)6-7-15(13)26-16(10)18(24)25-9-22-17(23)12-4-2-3-5-14(12)20-21-22/h2-8H,9H2,1H3
InChIKeyONGFGBAFRFFYLD-UHFFFAOYSA-N
MW369.76 g/mol
LogP3.31
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8554603) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8554603
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCn2nnc3ccccc3c2=O)oc2ccc(Cl)cc12
InChIInChI=1S/C18H12ClN3O4/c1-10-13-8-11(19)6-7-15(13)26-16(10)18(24)25-9-22-17(23)12-4-2-3-5-14(12)20-21-22/h2-8H,9H2,1H3
InChIKeyONGFGBAFRFFYLD-UHFFFAOYSA-N
XLogP3.31
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18776069
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(3-chlorophenoxy)acetate
CID 7804023
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 9270857
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 16571227

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 8554603) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCn2nnc3ccccc3c2=O)oc2ccc(Cl)cc12.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ONGFGBAFRFFYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c1-10-13-8-11(19)6-7-15(13)26-16(10)18(24)25-9-22-17(23)12-4-2-3-5-14(12)20-21-22/h2-8H,9H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 369.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8554603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).