benzoic acid;chloromethane;4,5-dihydro-1H-imidazole

C11H15ClN2O2 — CID 175209708

IUPACbenzoic acid;chloromethane;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.CCl.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C3H6N2.CH3Cl/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2/h1-5H,(H,8,9);3H,1-2H2,(H,4,5);1H3
InChIKeyULTKQBKJTKBUCR-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.86
Rot. Bonds1

About benzoic acid;chloromethane;4,5-dihydro-1H-imidazole

benzoic acid;chloromethane;4,5-dihydro-1H-imidazole (PubChem CID 175209708) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is benzoic acid;chloromethane;4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namebenzoic acid;chloromethane;4,5-dihydro-1H-imidazole
PubChem CID175209708
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namebenzoic acid;chloromethane;4,5-dihydro-1H-imidazole
SMILESC1=NCCN1.CCl.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C3H6N2.CH3Cl/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2/h1-5H,(H,8,9);3H,1-2H2,(H,4,5);1H3
InChIKeyULTKQBKJTKBUCR-UHFFFAOYSA-N
XLogP1.86
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzoic acid;chloromethane;4,5-dihydro-1H-imidazole 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

benzoic acid;chromium
CID 139063467
aniline;4,5-dihydro-1H-imidazole
CID 159427838
benzoic acid;methanol
CID 67901482
benzoic acid;methanamine
CID 158244769
benzoic acid;λ2-plumbane
CID 174927932
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;trihydrate
CID 157398339
cyclodecapentaenecarboxylic acid;methane
CID 162272407
Lithium benzoate, 99%
CID 57451198
benzoic acid;ethane;ethene
CID 143334069

Frequently Asked Questions

What is the IUPAC name of benzoic acid;chloromethane;4,5-dihydro-1H-imidazole?
The IUPAC name of benzoic acid;chloromethane;4,5-dihydro-1H-imidazole (CID 175209708) is benzoic acid;chloromethane;4,5-dihydro-1H-imidazole.
What is the SMILES notation for benzoic acid;chloromethane;4,5-dihydro-1H-imidazole?
The canonical SMILES for benzoic acid;chloromethane;4,5-dihydro-1H-imidazole is C1=NCCN1.CCl.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;chloromethane;4,5-dihydro-1H-imidazole?
The InChIKey is ULTKQBKJTKBUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C3H6N2.CH3Cl/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1;1-2/h1-5H,(H,8,9);3H,1-2H2,(H,4,5);1H3.
What are the key properties of benzoic acid;chloromethane;4,5-dihydro-1H-imidazole?
benzoic acid;chloromethane;4,5-dihydro-1H-imidazole has a molecular weight of 242.71 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;chloromethane;4,5-dihydro-1H-imidazole is sourced from PubChem (CID 175209708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).