N-butan-2-ylcarbamoyl iodide

C5H10INO — CID 118554163

IUPACN-butan-2-ylcarbamoyl iodide
SMILESCCC(C)NC(=O)I
InChIInChI=1S/C5H10INO/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyXTYHEFROSSIBMK-UHFFFAOYSA-N
MW227.04 g/mol
LogP1.93
Rot. Bonds2

About N-butan-2-ylcarbamoyl iodide

N-butan-2-ylcarbamoyl iodide (PubChem CID 118554163) has the molecular formula C5H10INO and a molecular weight of 227.04 g/mol. Its IUPAC name is N-butan-2-ylcarbamoyl iodide.

Molecular Properties

Compound NameN-butan-2-ylcarbamoyl iodide
PubChem CID118554163
Molecular FormulaC5H10INO
Molecular Weight227.04 g/mol
Exact Mass226.98
IUPAC NameN-butan-2-ylcarbamoyl iodide
SMILESCCC(C)NC(=O)I
InChIInChI=1S/C5H10INO/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H,7,8)
InChIKeyXTYHEFROSSIBMK-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.04
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
N'-[(2R)-butan-2-yl]oxamide
CID 124605597
N-(butan-2-ylcarbamoyl)formamide
CID 143601930
N-butan-2-ylpyrrolidine-1-carboxamide
CID 17217776
(2R)-N-[(2S)-butan-2-yl]-2-chloropropanamide
CID 14711535
N-[(2S)-butan-2-yl]-3-methylbutanamide
CID 38989280
(2S)-N-butan-2-yl-2-(methylamino)propanamide
CID 130563801
sulfanyl N-butan-2-ylcarbamate
CID 58226162
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
3-amino-N-butan-2-ylpropanamide
CID 16784988
N-butan-2-yl-4-oxopentanamide
CID 60635035
calcium;N-butan-2-ylcarbamothioate;carbamothioate
CID 118002354

Frequently Asked Questions

What is the IUPAC name of N-butan-2-ylcarbamoyl iodide?
The IUPAC name of N-butan-2-ylcarbamoyl iodide (CID 118554163) is N-butan-2-ylcarbamoyl iodide.
What is the SMILES notation for N-butan-2-ylcarbamoyl iodide?
The canonical SMILES for N-butan-2-ylcarbamoyl iodide is CCC(C)NC(=O)I.
What is the InChIKey of N-butan-2-ylcarbamoyl iodide?
The InChIKey is XTYHEFROSSIBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10INO/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H,7,8).
What are the key properties of N-butan-2-ylcarbamoyl iodide?
N-butan-2-ylcarbamoyl iodide has a molecular weight of 227.04 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-ylcarbamoyl iodide is sourced from PubChem (CID 118554163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).