benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione

C17H15I2N3O5 — CID 87581106

IUPACbenzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione
SMILESO=C(Nc1cc(I)c[nH]c1=O)OCc1ccccc1.O=C1CCC(=O)N1I
InChIInChI=1S/C13H11IN2O3.C4H4INO2/c14-10-6-11(12(17)15-7-10)16-13(18)19-8-9-4-2-1-3-5-9;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,15,17)(H,16,18);1-2H2
InChIKeyHTMLASQBXHQUGG-UHFFFAOYSA-N
MW595.13 g/mol
LogP3.21
Rot. Bonds3

About benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione

benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione (PubChem CID 87581106) has the molecular formula C17H15I2N3O5 and a molecular weight of 595.13 g/mol. Its IUPAC name is benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione.

Molecular Properties

Compound Namebenzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione
PubChem CID87581106
Molecular FormulaC17H15I2N3O5
Molecular Weight595.13 g/mol
Exact Mass594.91
IUPAC Namebenzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione
SMILESO=C(Nc1cc(I)c[nH]c1=O)OCc1ccccc1.O=C1CCC(=O)N1I
InChIInChI=1S/C13H11IN2O3.C4H4INO2/c14-10-6-11(12(17)15-7-10)16-13(18)19-8-9-4-2-1-3-5-9;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,15,17)(H,16,18);1-2H2
InChIKeyHTMLASQBXHQUGG-UHFFFAOYSA-N
XLogP3.21
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.13
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate
CID 10044624
benzyl N-(2-iodophenyl)carbamate
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CID 22405456
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
2-[5-iodo-3-(phenylmethoxycarbonylamino)-2H-pyridin-1-yl]-2-oxoacetic acid
CID 70043439
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(2-fluoro-3-hydroxyphenyl)carbamate
CID 125116618
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
benzyl N-[2-(1-aminocyclopropyl)phenyl]carbamate
CID 141316548
benzyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamate
CID 70699902

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione?
The IUPAC name of benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione (CID 87581106) is benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione.
What is the SMILES notation for benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione?
The canonical SMILES for benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione is O=C(Nc1cc(I)c[nH]c1=O)OCc1ccccc1.O=C1CCC(=O)N1I.
What is the InChIKey of benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione?
The InChIKey is HTMLASQBXHQUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3.C4H4INO2/c14-10-6-11(12(17)15-7-10)16-13(18)19-8-9-4-2-1-3-5-9;5-6-3(7)1-2-4(6)8/h1-7H,8H2,(H,15,17)(H,16,18);1-2H2.
What are the key properties of benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione?
benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione has a molecular weight of 595.13 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-iodo-2-oxo-1H-pyridin-3-yl)carbamate;1-iodopyrrolidine-2,5-dione is sourced from PubChem (CID 87581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).