methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

C14H13ClN2O5 — CID 10019178

IUPACmethyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O5/c1-17-12(19)8-4-3-7(15)5-9(8)10(13(17)20)6-11(18)16-14(21)22-2/h3-5,10H,6H2,1-2H3,(H,16,18,21)
InChIKeyCIGDVZDAAZTXOM-UHFFFAOYSA-N
MW324.72 g/mol
LogP1.31
Rot. Bonds2

About methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (PubChem CID 10019178) has the molecular formula C14H13ClN2O5 and a molecular weight of 324.72 g/mol. Its IUPAC name is methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
PubChem CID10019178
Molecular FormulaC14H13ClN2O5
Molecular Weight324.72 g/mol
Exact Mass324.05
IUPAC Namemethyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C14H13ClN2O5/c1-17-12(19)8-4-3-7(15)5-9(8)10(13(17)20)6-11(18)16-14(21)22-2/h3-5,10H,6H2,1-2H3,(H,16,18,21)
InChIKeyCIGDVZDAAZTXOM-UHFFFAOYSA-N
XLogP1.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 51.31
H-Bond Donors ≤ 51
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 N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The IUPAC name of methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (CID 10019178) is methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.
What is the SMILES notation for methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The canonical SMILES for methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The InChIKey is CIGDVZDAAZTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5/c1-17-12(19)8-4-3-7(15)5-9(8)10(13(17)20)6-11(18)16-14(21)22-2/h3-5,10H,6H2,1-2H3,(H,16,18,21).
What are the key properties of methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate has a molecular weight of 324.72 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(6-chloro-2-methyl-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is sourced from PubChem (CID 10019178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).