1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate

C12H12INO3 — CID 57105822

IUPAC1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate
SMILESC#CC(I)OC(=O)N(CCO)c1ccccc1
InChIInChI=1S/C12H12INO3/c1-2-11(13)17-12(16)14(8-9-15)10-6-4-3-5-7-10/h1,3-7,11,15H,8-9H2
InChIKeyQOXARKSGWHLZSQ-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.02
Rot. Bonds4

About 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate

1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate (PubChem CID 57105822) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate.

Molecular Properties

Compound Name1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate
PubChem CID57105822
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate
SMILESC#CC(I)OC(=O)N(CCO)c1ccccc1
InChIInChI=1S/C12H12INO3/c1-2-11(13)17-12(16)14(8-9-15)10-6-4-3-5-7-10/h1,3-7,11,15H,8-9H2
InChIKeyQOXARKSGWHLZSQ-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
2-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)-N-phenylacetamide
CID 136576474
ethanol;1-iodoprop-2-ynyl hydrogen carbonate
CID 87902941
1-nitroethyl N-phenyl-N-propylcarbamate
CID 151642197
hydroxymethyl(phenyl)carbamic acid
CID 69165687
2-(N-iodoanilino)ethanol
CID 143001889
N-(2-hydroxyethyl)-N-methyl-2-(N-methylanilino)benzamide
CID 110893882
acetic acid;2-[N-(2-hydroxyethyl)anilino]ethanol
CID 22412424
2-[hydroxy(2-hydroxyethyl)amino]ethyl 2-iodo-2-phenylacetate
CID 163616388
2-[4-(2,3-dioxobutyl)phenyl]-N-(2-hydroxyethyl)-N-phenylacetamide
CID 159346276
2-phenoxy-N-[2-[N-(2-phenoxypropanoyl)anilino]ethyl]-N-phenylpropanamide
CID 4940214

Frequently Asked Questions

What is the IUPAC name of 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate?
The IUPAC name of 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate (CID 57105822) is 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate.
What is the SMILES notation for 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate?
The canonical SMILES for 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate is C#CC(I)OC(=O)N(CCO)c1ccccc1.
What is the InChIKey of 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate?
The InChIKey is QOXARKSGWHLZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c1-2-11(13)17-12(16)14(8-9-15)10-6-4-3-5-7-10/h1,3-7,11,15H,8-9H2.
What are the key properties of 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate?
1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate has a molecular weight of 345.14 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate is sourced from PubChem (CID 57105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).