benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride

C22H31Cl3N2O2 — CID 173294591

IUPACbenzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride
SMILESCC(C)(C)NN.CCCCc1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H13ClO.C7H5ClO.C4H12N2.ClH/c1-2-3-4-9-5-7-10(8-6-9)11(12)13;8-7(9)6-4-2-1-3-5-6;1-4(2,3)6-5;/h5-8H,2-4H2,1H3;1-5H;6H,5H2,1-3H3;1H
InChIKeyHUAOQOMYBQKKMB-UHFFFAOYSA-N
MW461.86 g/mol
LogP6.14
Rot. Bonds5

About benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride

benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride (PubChem CID 173294591) has the molecular formula C22H31Cl3N2O2 and a molecular weight of 461.86 g/mol. Its IUPAC name is benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride.

Molecular Properties

Compound Namebenzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride
PubChem CID173294591
Molecular FormulaC22H31Cl3N2O2
Molecular Weight461.86 g/mol
Exact Mass460.15
IUPAC Namebenzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride
SMILESCC(C)(C)NN.CCCCc1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C11H13ClO.C7H5ClO.C4H12N2.ClH/c1-2-3-4-9-5-7-10(8-6-9)11(12)13;8-7(9)6-4-2-1-3-5-6;1-4(2,3)6-5;/h5-8H,2-4H2,1H3;1-5H;6H,5H2,1-3H3;1H
InChIKeyHUAOQOMYBQKKMB-UHFFFAOYSA-N
XLogP6.14
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride 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

benzoyl chloride;tert-butylhydrazine;4-(trifluoromethoxy)benzoyl chloride;hydrochloride
CID 173295061
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
benzoyl chloride;tert-butylhydrazine;3-iodobenzoyl chloride;hydrochloride
CID 173294110
butylbenzene;carbonic acid
CID 158278492
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
butylbenzene;hydroxylamine
CID 175142403
4-(3-chloropropyl)benzoyl chloride
CID 86624859
4-[4-(4-pentylphenyl)cyclohexyl]benzoyl chloride
CID 21318438
4-heptyl-N-(1-phenylethyl)benzamide
CID 4027314
methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
CID 18531773

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride?
The IUPAC name of benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride (CID 173294591) is benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride.
What is the SMILES notation for benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride?
The canonical SMILES for benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride is CC(C)(C)NN.CCCCc1ccc(C(=O)Cl)cc1.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride?
The InChIKey is HUAOQOMYBQKKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO.C7H5ClO.C4H12N2.ClH/c1-2-3-4-9-5-7-10(8-6-9)11(12)13;8-7(9)6-4-2-1-3-5-6;1-4(2,3)6-5;/h5-8H,2-4H2,1H3;1-5H;6H,5H2,1-3H3;1H.
What are the key properties of benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride?
benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride has a molecular weight of 461.86 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;4-butylbenzoyl chloride;tert-butylhydrazine;hydrochloride is sourced from PubChem (CID 173294591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).