isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one

C13H14N2O3 — CID 175457296

IUPACisocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccccc1C.N=C=O.N=C=O
InChIInChI=1S/C11H12O.2CHNO/c1-8(2)11(12)10-7-5-4-6-9(10)3;2*2-1-3/h4-7H,1H2,2-3H3;2*2H
InChIKeyJBXYSHDJLHRFBO-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.56
Rot. Bonds2

About isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one

isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one (PubChem CID 175457296) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Nameisocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one
PubChem CID175457296
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameisocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccccc1C.N=C=O.N=C=O
InChIInChI=1S/C11H12O.2CHNO/c1-8(2)11(12)10-7-5-4-6-9(10)3;2*2-1-3/h4-7H,1H2,2-3H3;2*2H
InChIKeyJBXYSHDJLHRFBO-UHFFFAOYSA-N
XLogP2.56
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one 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

3-methyl-2-methylimino-1-(2-methylphenyl)but-3-en-1-one
CID 155106801
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545
2-methylidene-1-(2-methylphenyl)but-3-en-1-one
CID 163236678
N-methylidene-2-(2-methylphenyl)-2-oxoacetamide
CID 135366239
ethane;1-(2-methylphenyl)ethanone
CID 91374073
ethene;1-methyl-2-prop-1-en-2-ylbenzene
CID 142947701
2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
CID 160526359
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
2,2-bis(2-methylphenyl)ethenone
CID 102330558
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
2-(2-methylphenyl)prop-2-enamide
CID 23202678
1-(2-methylphenyl)butane-1,2-dione
CID 69199618

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one (CID 175457296) is isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one is C=C(C)C(=O)c1ccccc1C.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is JBXYSHDJLHRFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.2CHNO/c1-8(2)11(12)10-7-5-4-6-9(10)3;2*2-1-3/h4-7H,1H2,2-3H3;2*2H.
What are the key properties of isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one?
isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 246.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methyl-1-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 175457296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).