methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

C18H19ClN2O4 — CID 171345093

IUPACmethyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C18H18N2O4.ClH/c1-19(2)9-10-20-16(21)13-6-4-5-11-12(18(23)24-3)7-8-14(15(11)13)17(20)22;/h4-8H,9-10H2,1-3H3;1H
InChIKeyNEZWMZNEIYQUAJ-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride

methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (PubChem CID 171345093) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
PubChem CID171345093
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl
InChIInChI=1S/C18H18N2O4.ClH/c1-19(2)9-10-20-16(21)13-6-4-5-11-12(18(23)24-3)7-8-14(15(11)13)17(20)22;/h4-8H,9-10H2,1-3H3;1H
InChIKeyNEZWMZNEIYQUAJ-UHFFFAOYSA-N
XLogP2.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.21
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 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride (CID 171345093) is methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is COC(=O)c1ccc2c3c(cccc13)C(=O)N(CCN(C)C)C2=O.Cl.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
The InChIKey is NEZWMZNEIYQUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4.ClH/c1-19(2)9-10-20-16(21)13-6-4-5-11-12(18(23)24-3)7-8-14(15(11)13)17(20)22;/h4-8H,9-10H2,1-3H3;1H.
What are the key properties of methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride?
methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride has a molecular weight of 362.81 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylate;hydrochloride is sourced from PubChem (CID 171345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).