benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride

C22H25Cl3N2O2 — CID 173294045

IUPACbenzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1ccc2ccccc2c1.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C15H18N2O.C7H5ClO.2ClH/c1-15(2,3)17(16)14(18)13-9-8-11-6-4-5-7-12(11)10-13;8-7(9)6-4-2-1-3-5-6;;/h4-10H,16H2,1-3H3;1-5H;2*1H
InChIKeyZHRUXXHLTRHPFR-UHFFFAOYSA-N
MW455.81 g/mol
LogP5.86
Rot. Bonds2

About benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride

benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride (PubChem CID 173294045) has the molecular formula C22H25Cl3N2O2 and a molecular weight of 455.81 g/mol. Its IUPAC name is benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride.

Molecular Properties

Compound Namebenzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
PubChem CID173294045
Molecular FormulaC22H25Cl3N2O2
Molecular Weight455.81 g/mol
Exact Mass454.10
IUPAC Namebenzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1ccc2ccccc2c1.Cl.Cl.O=C(Cl)c1ccccc1
InChIInChI=1S/C15H18N2O.C7H5ClO.2ClH/c1-15(2,3)17(16)14(18)13-9-8-11-6-4-5-7-12(11)10-13;8-7(9)6-4-2-1-3-5-6;;/h4-10H,16H2,1-3H3;1-5H;2*1H
InChIKeyZHRUXXHLTRHPFR-UHFFFAOYSA-N
XLogP5.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.81
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoyl chloride;N-tert-butyl-3-fluorobenzohydrazide;dihydrochloride
CID 173293989
benzoyl chloride;N,4-ditert-butyl-3,5-dimethylbenzohydrazide;dihydrochloride
CID 173295051
benzoyl chloride;N-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)benzohydrazide;dihydrochloride
CID 173295461
benzoyl chloride;N-tert-butyl-2,5-difluorobenzohydrazide;dihydrochloride
CID 173294787
benzoyl chloride;N-tert-butyl-2,3-dimethylbenzohydrazide;dihydrochloride
CID 173294580
N-tert-butyl-N-methylnaphthalene-2-carboxamide
CID 90337297
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
N-tert-butyl-N-(2,2-dimethylpropyl)naphthalene-2-carboxamide
CID 118528647
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
4-[amino(tert-butyl)sulfamoyl]benzoyl chloride;benzoyl chloride;methane;hydrochloride
CID 173294656
naphthalene-2-carboxylic acid
CID 175967775
4-[methyl(naphthalene-2-carbonyl)amino]benzoic acid
CID 44726898

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride?
The IUPAC name of benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride (CID 173294045) is benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride.
What is the SMILES notation for benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride?
The canonical SMILES for benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride is CC(C)(C)N(N)C(=O)c1ccc2ccccc2c1.Cl.Cl.O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride?
The InChIKey is ZHRUXXHLTRHPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C7H5ClO.2ClH/c1-15(2,3)17(16)14(18)13-9-8-11-6-4-5-7-12(11)10-13;8-7(9)6-4-2-1-3-5-6;;/h4-10H,16H2,1-3H3;1-5H;2*1H.
What are the key properties of benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride?
benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride has a molecular weight of 455.81 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;N-tert-butylnaphthalene-2-carbohydrazide;dihydrochloride is sourced from PubChem (CID 173294045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).