[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate

C12H17N3O4 — CID 134348907

IUPAC[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate
SMILESNNC(=O)OC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N3O4/c13-14-12(18)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18)
InChIKeyOYMDSTPVLCHKJU-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.07
Rot. Bonds3

About [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate

[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate (PubChem CID 134348907) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate
PubChem CID134348907
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate
SMILESNNC(=O)OC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N3O4/c13-14-12(18)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18)
InChIKeyOYMDSTPVLCHKJU-UHFFFAOYSA-N
XLogP0.07
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate?
The IUPAC name of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate (CID 134348907) is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate.
What is the SMILES notation for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate?
The canonical SMILES for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate is NNC(=O)OC1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate?
The InChIKey is OYMDSTPVLCHKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-14-12(18)19-9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18).
What are the key properties of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate?
[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate has a molecular weight of 267.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate is sourced from PubChem (CID 134348907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).