5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate

C28H38N6O3 — CID 158921355

IUPAC5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
SMILESC.COC(=O)c1cc(C#N)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)NN)cc1C#N.NN
InChIInChI=1S/C14H15NO2.C13H15N3O.CH4.H4N2/c1-9-6-12(10-4-3-5-10)13(14(16)17-2)7-11(9)8-15;1-8-5-11(9-3-2-4-9)12(13(17)16-15)6-10(8)7-14;;1-2/h6-7,10H,3-5H2,1-2H3;5-6,9H,2-4,15H2,1H3,(H,16,17);1H4;1-2H2
InChIKeyJHWKLXMRRLGCAY-UHFFFAOYSA-N
MW506.65 g/mol
LogP4.11
Rot. Bonds4

About 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate

5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate (PubChem CID 158921355) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate.

Molecular Properties

Compound Name5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
PubChem CID158921355
Molecular FormulaC28H38N6O3
Molecular Weight506.65 g/mol
Exact Mass506.30
IUPAC Name5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate
SMILESC.COC(=O)c1cc(C#N)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)NN)cc1C#N.NN
InChIInChI=1S/C14H15NO2.C13H15N3O.CH4.H4N2/c1-9-6-12(10-4-3-5-10)13(14(16)17-2)7-11(9)8-15;1-8-5-11(9-3-2-4-9)12(13(17)16-15)6-10(8)7-14;;1-2/h6-7,10H,3-5H2,1-2H3;5-6,9H,2-4,15H2,1H3,(H,16,17);1H4;1-2H2
InChIKeyJHWKLXMRRLGCAY-UHFFFAOYSA-N
XLogP4.11
TPSA181.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate with MolForge

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Related Compounds

5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzohydrazide;hydrazine;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-ethylbenzoate;hydrate
CID 161317526
4-cyclobutyl-5-iodo-2-methylbenzoic acid;4-cyclobutyl-5-methoxycarbonyl-2-methylbenzoic acid;methane
CID 158147651
methyl 2-(5-cyano-6-methyl-2,3-dihydro-1H-inden-1-yl)acetate
CID 86623628
methyl 2-cyclopropyl-4-methyl-5-(sulfanylcarbamoyl)benzoate
CID 141349895
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
CID 167589294
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 4-cyclobutyl-5-(2-iminoethanehydrazonoyl)-2-methylbenzoate
CID 126514802
methyl 4-cyano-5-methyl-2-nitrobenzoate
CID 134647988
methyl 5-(aminomethyl)-2-cyano-4-methylbenzoate
CID 131493610

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate?
The IUPAC name of 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate (CID 158921355) is 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate.
What is the SMILES notation for 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate?
The canonical SMILES for 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate is C.COC(=O)c1cc(C#N)c(C)cc1C1CCC1.Cc1cc(C2CCC2)c(C(=O)NN)cc1C#N.NN.
What is the InChIKey of 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate?
The InChIKey is JHWKLXMRRLGCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C13H15N3O.CH4.H4N2/c1-9-6-12(10-4-3-5-10)13(14(16)17-2)7-11(9)8-15;1-8-5-11(9-3-2-4-9)12(13(17)16-15)6-10(8)7-14;;1-2/h6-7,10H,3-5H2,1-2H3;5-6,9H,2-4,15H2,1H3,(H,16,17);1H4;1-2H2.
What are the key properties of 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate?
5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate has a molecular weight of 506.65 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-cyclobutyl-4-methylbenzohydrazide;hydrazine;methane;methyl 5-cyano-2-cyclobutyl-4-methylbenzoate is sourced from PubChem (CID 158921355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).