acetyl acetate;butane-2,3-dione;2-iodoaniline

C14H18INO5 — CID 91488016

IUPACacetyl acetate;butane-2,3-dione;2-iodoaniline
SMILESCC(=O)C(C)=O.CC(=O)OC(C)=O.Nc1ccccc1I
InChIInChI=1S/C6H6IN.C4H6O3.C4H6O2/c7-5-3-1-2-4-6(5)8;1-3(5)7-4(2)6;1-3(5)4(2)6/h1-4H,8H2;1-2H3;1-2H3
InChIKeyRWAXLMUHGBKPDE-UHFFFAOYSA-N
MW407.20 g/mol
LogP2.13
Rot. Bonds1

About acetyl acetate;butane-2,3-dione;2-iodoaniline

acetyl acetate;butane-2,3-dione;2-iodoaniline (PubChem CID 91488016) has the molecular formula C14H18INO5 and a molecular weight of 407.20 g/mol. Its IUPAC name is acetyl acetate;butane-2,3-dione;2-iodoaniline.

Molecular Properties

Compound Nameacetyl acetate;butane-2,3-dione;2-iodoaniline
PubChem CID91488016
Molecular FormulaC14H18INO5
Molecular Weight407.20 g/mol
Exact Mass407.02
IUPAC Nameacetyl acetate;butane-2,3-dione;2-iodoaniline
SMILESCC(=O)C(C)=O.CC(=O)OC(C)=O.Nc1ccccc1I
InChIInChI=1S/C6H6IN.C4H6O3.C4H6O2/c7-5-3-1-2-4-6(5)8;1-3(5)7-4(2)6;1-3(5)4(2)6/h1-4H,8H2;1-2H3;1-2H3
InChIKeyRWAXLMUHGBKPDE-UHFFFAOYSA-N
XLogP2.13
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze acetyl acetate;butane-2,3-dione;2-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-aminoanilino) acetate
CID 168742101
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
2-ethoxyaniline;propan-2-one
CID 517004
acetyl acetate;(2-fluorophenyl) acetate
CID 158232558
3-amino-2-(2-iodophenoxy)benzoic acid
CID 112579765
ethaneperoxoic acid;toluene
CID 158922326
benzene-1,2-diamine;propanoic acid
CID 158630762
2-amino-6-iodobenzoic acid
CID 12761007
benzene-1,2-diamine;carbonic acid
CID 22256139
acetic acid;(2-aminophenyl) carbonochloridate
CID 175237733
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
CID 162308474
CID 162308474

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;butane-2,3-dione;2-iodoaniline?
The IUPAC name of acetyl acetate;butane-2,3-dione;2-iodoaniline (CID 91488016) is acetyl acetate;butane-2,3-dione;2-iodoaniline.
What is the SMILES notation for acetyl acetate;butane-2,3-dione;2-iodoaniline?
The canonical SMILES for acetyl acetate;butane-2,3-dione;2-iodoaniline is CC(=O)C(C)=O.CC(=O)OC(C)=O.Nc1ccccc1I.
What is the InChIKey of acetyl acetate;butane-2,3-dione;2-iodoaniline?
The InChIKey is RWAXLMUHGBKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN.C4H6O3.C4H6O2/c7-5-3-1-2-4-6(5)8;1-3(5)7-4(2)6;1-3(5)4(2)6/h1-4H,8H2;1-2H3;1-2H3.
What are the key properties of acetyl acetate;butane-2,3-dione;2-iodoaniline?
acetyl acetate;butane-2,3-dione;2-iodoaniline has a molecular weight of 407.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;butane-2,3-dione;2-iodoaniline is sourced from PubChem (CID 91488016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).