4-hydroperoxycyclohexa-2,4-dien-1-amine

C6H9NO2 — CID 89153689

IUPAC4-hydroperoxycyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(OO)=CC1
InChIInChI=1S/C6H9NO2/c7-5-1-3-6(9-8)4-2-5/h1,3-5,8H,2,7H2
InChIKeyCCJAUZKMPPZBIX-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.65
Rot. Bonds1

About 4-hydroperoxycyclohexa-2,4-dien-1-amine

4-hydroperoxycyclohexa-2,4-dien-1-amine (PubChem CID 89153689) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-hydroperoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-hydroperoxycyclohexa-2,4-dien-1-amine
PubChem CID89153689
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-hydroperoxycyclohexa-2,4-dien-1-amine
SMILESNC1C=CC(OO)=CC1
InChIInChI=1S/C6H9NO2/c7-5-1-3-6(9-8)4-2-5/h1,3-5,8H,2,7H2
InChIKeyCCJAUZKMPPZBIX-UHFFFAOYSA-N
XLogP0.65
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-hydroperoxycyclohexa-2,4-dien-1-amine (CID 89153689) is 4-hydroperoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-hydroperoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-hydroperoxycyclohexa-2,4-dien-1-amine is NC1C=CC(OO)=CC1.
What is the InChIKey of 4-hydroperoxycyclohexa-2,4-dien-1-amine?
The InChIKey is CCJAUZKMPPZBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c7-5-1-3-6(9-8)4-2-5/h1,3-5,8H,2,7H2.
What are the key properties of 4-hydroperoxycyclohexa-2,4-dien-1-amine?
4-hydroperoxycyclohexa-2,4-dien-1-amine has a molecular weight of 127.14 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89153689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).