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

C12H17N2O3P — CID 23518237

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESO=C(NP)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N2O3P/c15-10-5-6-11(16)14(10)7-8-1-3-9(4-2-8)12(17)13-18/h5-6,8-9H,1-4,7,18H2,(H,13,17)
InChIKeyYNHWHCRPOUZXKI-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.62
Rot. Bonds3

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

4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide (PubChem CID 23518237) has the molecular formula C12H17N2O3P and a molecular weight of 268.25 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide
PubChem CID23518237
Molecular FormulaC12H17N2O3P
Molecular Weight268.25 g/mol
Exact Mass268.10
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide
SMILESO=C(NP)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N2O3P/c15-10-5-6-11(16)14(10)7-8-1-3-9(4-2-8)12(17)13-18/h5-6,8-9H,1-4,7,18H2,(H,13,17)
InChIKeyYNHWHCRPOUZXKI-UHFFFAOYSA-N
XLogP0.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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]-N-phosphanylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide (CID 23518237) is 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide is O=C(NP)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide?
The InChIKey is YNHWHCRPOUZXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O3P/c15-10-5-6-11(16)14(10)7-8-1-3-9(4-2-8)12(17)13-18/h5-6,8-9H,1-4,7,18H2,(H,13,17).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide?
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-phosphanylcyclohexane-1-carboxamide has a molecular weight of 268.25 g/mol, XLogP of 0.62, 3 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-phosphanylcyclohexane-1-carboxamide is sourced from PubChem (CID 23518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).