methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate

C16H13BrN2O4 — CID 23645152

IUPACmethyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChIInChI=1S/C16H13BrN2O4/c1-8-13-14(10-7-9(17)3-4-11(10)18-8)16(22)19(15(13)21)6-5-12(20)23-2/h3-4,7H,5-6H2,1-2H3
InChIKeyBDXDCSVSLUUFJF-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.46
Rot. Bonds3

About methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate

methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate (PubChem CID 23645152) has the molecular formula C16H13BrN2O4 and a molecular weight of 377.19 g/mol. Its IUPAC name is methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
PubChem CID23645152
Molecular FormulaC16H13BrN2O4
Molecular Weight377.19 g/mol
Exact Mass376.01
IUPAC Namemethyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate
SMILESCOC(=O)CCN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChIInChI=1S/C16H13BrN2O4/c1-8-13-14(10-7-9(17)3-4-11(10)18-8)16(22)19(15(13)21)6-5-12(20)23-2/h3-4,7H,5-6H2,1-2H3
InChIKeyBDXDCSVSLUUFJF-UHFFFAOYSA-N
XLogP2.46
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The IUPAC name of methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate (CID 23645152) is methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The canonical SMILES for methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate is COC(=O)CCN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O.
What is the InChIKey of methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
The InChIKey is BDXDCSVSLUUFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O4/c1-8-13-14(10-7-9(17)3-4-11(10)18-8)16(22)19(15(13)21)6-5-12(20)23-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate?
methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate has a molecular weight of 377.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromo-4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)propanoate is sourced from PubChem (CID 23645152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).