4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide

C15H18N2O3 — CID 25140930

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide
SMILESC#CCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H18N2O3/c1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h1,7-8,11-12H,3-6,9-10H2,(H,16,20)
InChIKeyRAFMOXYVCNOXTP-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.47
Rot. Bonds4

About 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide (PubChem CID 25140930) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide
PubChem CID25140930
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide
SMILESC#CCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H18N2O3/c1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h1,7-8,11-12H,3-6,9-10H2,(H,16,20)
InChIKeyRAFMOXYVCNOXTP-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide (CID 25140930) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide is C#CCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?
The InChIKey is RAFMOXYVCNOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-9-16-15(20)12-5-3-11(4-6-12)10-17-13(18)7-8-14(17)19/h1,7-8,11-12H,3-6,9-10H2,(H,16,20).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-prop-2-ynylcyclohexane-1-carboxamide is sourced from PubChem (CID 25140930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).