butane-1,1,1-tricarbohydrazide

C7H16N6O3 — CID 18368508

IUPACbutane-1,1,1-tricarbohydrazide
SMILESCCCC(C(=O)NN)(C(=O)NN)C(=O)NN
InChIInChI=1S/C7H16N6O3/c1-2-3-7(4(14)11-8,5(15)12-9)6(16)13-10/h2-3,8-10H2,1H3,(H,11,14)(H,12,15)(H,13,16)
InChIKeyFPRMXRYKQAVRJG-UHFFFAOYSA-N
MW232.24 g/mol
LogP-3.26
Rot. Bonds5

About butane-1,1,1-tricarbohydrazide

butane-1,1,1-tricarbohydrazide (PubChem CID 18368508) has the molecular formula C7H16N6O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is butane-1,1,1-tricarbohydrazide.

Molecular Properties

Compound Namebutane-1,1,1-tricarbohydrazide
PubChem CID18368508
Molecular FormulaC7H16N6O3
Molecular Weight232.24 g/mol
Exact Mass232.13
IUPAC Namebutane-1,1,1-tricarbohydrazide
SMILESCCCC(C(=O)NN)(C(=O)NN)C(=O)NN
InChIInChI=1S/C7H16N6O3/c1-2-3-7(4(14)11-8,5(15)12-9)6(16)13-10/h2-3,8-10H2,1H3,(H,11,14)(H,12,15)(H,13,16)
InChIKeyFPRMXRYKQAVRJG-UHFFFAOYSA-N
XLogP-3.26
TPSA165.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.24
LogP ≤ 5-3.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 butane-1,1,1-tricarbohydrazide?
The IUPAC name of butane-1,1,1-tricarbohydrazide (CID 18368508) is butane-1,1,1-tricarbohydrazide.
What is the SMILES notation for butane-1,1,1-tricarbohydrazide?
The canonical SMILES for butane-1,1,1-tricarbohydrazide is CCCC(C(=O)NN)(C(=O)NN)C(=O)NN.
What is the InChIKey of butane-1,1,1-tricarbohydrazide?
The InChIKey is FPRMXRYKQAVRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N6O3/c1-2-3-7(4(14)11-8,5(15)12-9)6(16)13-10/h2-3,8-10H2,1H3,(H,11,14)(H,12,15)(H,13,16).
What are the key properties of butane-1,1,1-tricarbohydrazide?
butane-1,1,1-tricarbohydrazide has a molecular weight of 232.24 g/mol, XLogP of -3.26, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,1-tricarbohydrazide is sourced from PubChem (CID 18368508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).