N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride

C10H12FN3O4 — CID 144854244

IUPACN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18)
InChIKeyDWTFACXQBPBFSS-UHFFFAOYSA-N
MW257.22 g/mol
LogP-0.90
Rot. Bonds6

About N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride

N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride (PubChem CID 144854244) has the molecular formula C10H12FN3O4 and a molecular weight of 257.22 g/mol. Its IUPAC name is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
PubChem CID144854244
Molecular FormulaC10H12FN3O4
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC NameN-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride
SMILESO=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18)
InChIKeyDWTFACXQBPBFSS-UHFFFAOYSA-N
XLogP-0.90
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The IUPAC name of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride (CID 144854244) is N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride.
What is the SMILES notation for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The canonical SMILES for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride is O=C(F)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
The InChIKey is DWTFACXQBPBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4/c11-10(18)13-5-4-12-7(15)3-6-14-8(16)1-2-9(14)17/h1-2H,3-6H2,(H,12,15)(H,13,18).
What are the key properties of N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride?
N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride has a molecular weight of 257.22 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]carbamoyl fluoride is sourced from PubChem (CID 144854244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).