(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H16N4O4 — CID 2109889

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C17H16N4O4/c1-9-14(11(3)22)10(2)18-15(9)17(24)25-8-21-16(23)12-6-4-5-7-13(12)19-20-21/h4-7,18H,8H2,1-3H3
InChIKeyGHNZBABTEPVDBG-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.75
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2109889) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2109889
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C
InChIInChI=1S/C17H16N4O4/c1-9-14(11(3)22)10(2)18-15(9)17(24)25-8-21-16(23)12-6-4-5-7-13(12)19-20-21/h4-7,18H,8H2,1-3H3
InChIKeyGHNZBABTEPVDBG-UHFFFAOYSA-N
XLogP1.75
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
methyl 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxymethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135485341
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2081549
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2122744
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448980
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597751
ethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 2997027
2-ethoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3162308
Ethyl 4-(2,3-dihydro-1H-indole-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3235591
2-methoxyethyl 6-[4-(dimethylamino)phenyl]-3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 3238558

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2109889) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCn2nnc3ccccc3c2=O)c1C.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GHNZBABTEPVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-9-14(11(3)22)10(2)18-15(9)17(24)25-8-21-16(23)12-6-4-5-7-13(12)19-20-21/h4-7,18H,8H2,1-3H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 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 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2109889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).