1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile

C12H14N2O2 — CID 61122737

IUPAC1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)C=CC2=O)CCCCCC1
InChIInChI=1S/C12H14N2O2/c13-9-12(7-3-1-2-4-8-12)14-10(15)5-6-11(14)16/h5-6H,1-4,7-8H2
InChIKeyDFQHVVKTTFBNTD-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.53
Rot. Bonds1

About 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile

1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile (PubChem CID 61122737) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
PubChem CID61122737
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile
SMILESN#CC1(N2C(=O)C=CC2=O)CCCCCC1
InChIInChI=1S/C12H14N2O2/c13-9-12(7-3-1-2-4-8-12)14-10(15)5-6-11(14)16/h5-6H,1-4,7-8H2
InChIKeyDFQHVVKTTFBNTD-UHFFFAOYSA-N
XLogP1.53
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile (CID 61122737) is 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile is N#CC1(N2C(=O)C=CC2=O)CCCCCC1.
What is the InChIKey of 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
The InChIKey is DFQHVVKTTFBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-9-12(7-3-1-2-4-8-12)14-10(15)5-6-11(14)16/h5-6H,1-4,7-8H2.
What are the key properties of 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile?
1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrol-1-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 61122737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).