(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene

C24H30N2O4 — CID 161315751

IUPAC(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene
SMILESCC.CC.CNC(=O)ON1C(=O)CCC1=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C6H8N2O4.2C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-6(11)12-8-4(9)2-3-5(8)10;2*1-2/h1-10H;2-3H2,1H3,(H,7,11);2*1-2H3
InChIKeyVJLXMKNWLBCXEZ-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.45
Rot. Bonds1

About (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene

(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene (PubChem CID 161315751) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene
PubChem CID161315751
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene
SMILESCC.CC.CNC(=O)ON1C(=O)CCC1=O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C6H8N2O4.2C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-6(11)12-8-4(9)2-3-5(8)10;2*1-2/h1-10H;2-3H2,1H3,(H,7,11);2*1-2H3
InChIKeyVJLXMKNWLBCXEZ-UHFFFAOYSA-N
XLogP5.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-aminonaphthalen-1-yl)naphthalen-2-yl]acetamide;bis(2,5-dioxopyrrolidin-1-yl) carbonate;dichloromethane;(2,5-dioxopyrrolidin-1-yl) N-[1-(2-acetamidonaphthalen-1-yl)naphthalen-2-yl]carbamate
CID 159558745
(2-methylidene-5-oxopyrrolidin-1-yl) N-(1-anthracen-9-ylethyl)carbamate
CID 170258692
(2,5-dioxopyrrolidin-1-yl) N-(2-fluorophenyl)carbamate
CID 71383197
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;(3aR,6aS)-2-benzyl-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxamide;(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate
CID 161159729
(2,5-dioxopyrrolidin-1-yl) N-hydroxycarbamate
CID 87500433
(2,5-dioxopyrrolidin-1-yl) N-[2-(methylamino)cyclohexyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-(methylamino)cyclopentyl]carbamate;bis((2,5-dioxopyrrolidin-1-yl) N-methylcarbamate)
CID 159685030
naphthalen-1-yl N-methylcarbamate
CID 23447097
(2,5-dioxopyrrolidin-1-yl) N-[3-methyl-2-(methylamino)butyl]carbamate
CID 21030159
(2,5-dioxopyrrolidin-1-yl) N-quinolin-7-ylcarbamate
CID 121232305
(2,5-dioxopyrrolidin-1-yl) N-(pyridin-4-ylmethyl)carbamate;1-hydroxypyrrolidine-2,5-dione
CID 167723182
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
(2,5-dioxopyrrolidin-1-yl) N-(3-methylphenyl)carbamate
CID 88553951

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene (CID 161315751) is (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene is CC.CC.CNC(=O)ON1C(=O)CCC1=O.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene?
The InChIKey is VJLXMKNWLBCXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C6H8N2O4.2C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-6(11)12-8-4(9)2-3-5(8)10;2*1-2/h1-10H;2-3H2,1H3,(H,7,11);2*1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene?
(2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene has a molecular weight of 410.51 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-methylcarbamate;ethane;phenanthrene is sourced from PubChem (CID 161315751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).