4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide

C7H9N3O4 — CID 67488433

IUPAC4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide
SMILESNNC(=O)C1=CCC(O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H9N3O4/c8-9-7(12)4-1-2-6(11)5(3-4)10(13)14/h1,3,6,11H,2,8H2,(H,9,12)
InChIKeyZYZFQVMDAFSDQF-UHFFFAOYSA-N
MW199.17 g/mol
LogP-1.17
Rot. Bonds2

About 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide

4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide (PubChem CID 67488433) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide.

Molecular Properties

Compound Name4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide
PubChem CID67488433
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide
SMILESNNC(=O)C1=CCC(O)C([N+](=O)[O-])=C1
InChIInChI=1S/C7H9N3O4/c8-9-7(12)4-1-2-6(11)5(3-4)10(13)14/h1,3,6,11H,2,8H2,(H,9,12)
InChIKeyZYZFQVMDAFSDQF-UHFFFAOYSA-N
XLogP-1.17
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide?
The IUPAC name of 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide (CID 67488433) is 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide.
What is the SMILES notation for 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide?
The canonical SMILES for 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide is NNC(=O)C1=CCC(O)C([N+](=O)[O-])=C1.
What is the InChIKey of 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide?
The InChIKey is ZYZFQVMDAFSDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-9-7(12)4-1-2-6(11)5(3-4)10(13)14/h1,3,6,11H,2,8H2,(H,9,12).
What are the key properties of 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide?
4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide has a molecular weight of 199.17 g/mol, XLogP of -1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-nitrocyclohexa-1,5-diene-1-carbohydrazide is sourced from PubChem (CID 67488433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).