5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide

C12H20N4O3 — CID 107408898

IUPAC5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCC1(O)CCCN(Cc2cc(C(=O)NN)no2)CC1
InChIInChI=1S/C12H20N4O3/c1-12(18)3-2-5-16(6-4-12)8-9-7-10(15-19-9)11(17)14-13/h7,18H,2-6,8,13H2,1H3,(H,14,17)
InChIKeyQFNUVEXLCRBSAA-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.01
Rot. Bonds3

About 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide

5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide (PubChem CID 107408898) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound Name5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
PubChem CID107408898
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide
SMILESCC1(O)CCCN(Cc2cc(C(=O)NN)no2)CC1
InChIInChI=1S/C12H20N4O3/c1-12(18)3-2-5-16(6-4-12)8-9-7-10(15-19-9)11(17)14-13/h7,18H,2-6,8,13H2,1H3,(H,14,17)
InChIKeyQFNUVEXLCRBSAA-UHFFFAOYSA-N
XLogP0.01
TPSA104.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide?
The IUPAC name of 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide (CID 107408898) is 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide?
The canonical SMILES for 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide is CC1(O)CCCN(Cc2cc(C(=O)NN)no2)CC1.
What is the InChIKey of 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide?
The InChIKey is QFNUVEXLCRBSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(18)3-2-5-16(6-4-12)8-9-7-10(15-19-9)11(17)14-13/h7,18H,2-6,8,13H2,1H3,(H,14,17).
What are the key properties of 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide?
5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide has a molecular weight of 268.32 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-4-methylazepan-1-yl)methyl]-1,2-oxazole-3-carbohydrazide is sourced from PubChem (CID 107408898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).