N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide

C20H27ClN2O2 — CID 67922174

IUPACN'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide
SMILESCCCCCCC#CC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-10-11-18(24)23(20(2,3)4)22-19(25)16-12-14-17(21)15-13-16/h12-15H,5-9H2,1-4H3,(H,22,25)
InChIKeySCVGNHZVZRWMTB-UHFFFAOYSA-N
MW362.90 g/mol
LogP4.59
Rot. Bonds5

About N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide

N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide (PubChem CID 67922174) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide
PubChem CID67922174
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC NameN'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide
SMILESCCCCCCC#CC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-10-11-18(24)23(20(2,3)4)22-19(25)16-12-14-17(21)15-13-16/h12-15H,5-9H2,1-4H3,(H,22,25)
InChIKeySCVGNHZVZRWMTB-UHFFFAOYSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide?
The IUPAC name of N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide (CID 67922174) is N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide.
What is the SMILES notation for N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide?
The canonical SMILES for N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide is CCCCCCC#CC(=O)N(NC(=O)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide?
The InChIKey is SCVGNHZVZRWMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-5-6-7-8-9-10-11-18(24)23(20(2,3)4)22-19(25)16-12-14-17(21)15-13-16/h12-15H,5-9H2,1-4H3,(H,22,25).
What are the key properties of N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide?
N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide has a molecular weight of 362.90 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-4-chloro-N'-non-2-ynoylbenzohydrazide is sourced from PubChem (CID 67922174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).