4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide

C12H17N3O3 — CID 4200874

IUPAC4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
SMILESNNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N3O3/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18)
InChIKeyBYLZUECTWAELHO-UHFFFAOYSA-N
MW251.29 g/mol
LogP-0.29
Rot. Bonds3

About 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide (PubChem CID 4200874) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
PubChem CID4200874
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
SMILESNNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C12H17N3O3/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18)
InChIKeyBYLZUECTWAELHO-UHFFFAOYSA-N
XLogP-0.29
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide?
The IUPAC name of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide (CID 4200874) is 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide.
What is the SMILES notation for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide?
The canonical SMILES for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide is NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide?
The InChIKey is BYLZUECTWAELHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-14-12(18)9-3-1-8(2-4-9)7-15-10(16)5-6-11(15)17/h5-6,8-9H,1-4,7,13H2,(H,14,18).
What are the key properties of 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide?
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide has a molecular weight of 251.29 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide is sourced from PubChem (CID 4200874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).