1,1-diamino-1-iodo-3-methylbutan-2-one

C5H11IN2O — CID 163707476

IUPAC1,1-diamino-1-iodo-3-methylbutan-2-one
SMILESCC(C)C(=O)C(N)(N)I
InChIInChI=1S/C5H11IN2O/c1-3(2)4(9)5(6,7)8/h3H,7-8H2,1-2H3
InChIKeyKGHPCZUQNQVBKJ-UHFFFAOYSA-N
MW242.06 g/mol
LogP0.22
Rot. Bonds2

About 1,1-diamino-1-iodo-3-methylbutan-2-one

1,1-diamino-1-iodo-3-methylbutan-2-one (PubChem CID 163707476) has the molecular formula C5H11IN2O and a molecular weight of 242.06 g/mol. Its IUPAC name is 1,1-diamino-1-iodo-3-methylbutan-2-one.

Molecular Properties

Compound Name1,1-diamino-1-iodo-3-methylbutan-2-one
PubChem CID163707476
Molecular FormulaC5H11IN2O
Molecular Weight242.06 g/mol
Exact Mass241.99
IUPAC Name1,1-diamino-1-iodo-3-methylbutan-2-one
SMILESCC(C)C(=O)C(N)(N)I
InChIInChI=1S/C5H11IN2O/c1-3(2)4(9)5(6,7)8/h3H,7-8H2,1-2H3
InChIKeyKGHPCZUQNQVBKJ-UHFFFAOYSA-N
XLogP0.22
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.06
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-hydroxy-2,4,5-trimethylhexan-3-one
CID 135136590
4-amino-2,4-dimethylhexan-3-one
CID 116590206
2,4,4,5,5-pentamethylhexan-3-one
CID 12642535
2,2,4,4,6-pentamethyl-3,5-dioxoheptanamide
CID 121014764
2,4,5,5-tetramethyl-4-propan-2-ylhexan-3-one
CID 13379788
2-hydroperoxy-2,4-dimethylpentan-3-one
CID 12587193
methane;3-methylbutan-2-one;2,2,4-trimethylpentan-3-one
CID 159361320
2-acetyl-2-amino-3-methylbutanoic acid
CID 18917748
4,4-dimethoxy-2,5-dimethylhexan-3-one
CID 21326054
2-amino-2-hydroxy-3-methylbutanoic acid
CID 5320350
2,2,3,3,4-pentaaminopentanoyl iodide
CID 175811322
2-amino-5-ethyl-3-methylheptan-4-one
CID 116612382

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-1-iodo-3-methylbutan-2-one?
The IUPAC name of 1,1-diamino-1-iodo-3-methylbutan-2-one (CID 163707476) is 1,1-diamino-1-iodo-3-methylbutan-2-one.
What is the SMILES notation for 1,1-diamino-1-iodo-3-methylbutan-2-one?
The canonical SMILES for 1,1-diamino-1-iodo-3-methylbutan-2-one is CC(C)C(=O)C(N)(N)I.
What is the InChIKey of 1,1-diamino-1-iodo-3-methylbutan-2-one?
The InChIKey is KGHPCZUQNQVBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11IN2O/c1-3(2)4(9)5(6,7)8/h3H,7-8H2,1-2H3.
What are the key properties of 1,1-diamino-1-iodo-3-methylbutan-2-one?
1,1-diamino-1-iodo-3-methylbutan-2-one has a molecular weight of 242.06 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-1-iodo-3-methylbutan-2-one is sourced from PubChem (CID 163707476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).