N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine

C7H9N3O — CID 87751072

IUPACN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine
SMILES[N-]=[N+]=C1C=CC(CNO)=CC1
InChIInChI=1S/C7H9N3O/c8-10-7-3-1-6(2-4-7)5-9-11/h1-3,9,11H,4-5H2
InChIKeyYKPLKAYFBUPHIY-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.52
Rot. Bonds2

About N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine

N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine (PubChem CID 87751072) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine
PubChem CID87751072
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC NameN-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine
SMILES[N-]=[N+]=C1C=CC(CNO)=CC1
InChIInChI=1S/C7H9N3O/c8-10-7-3-1-6(2-4-7)5-9-11/h1-3,9,11H,4-5H2
InChIKeyYKPLKAYFBUPHIY-UHFFFAOYSA-N
XLogP0.52
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine?
The IUPAC name of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine (CID 87751072) is N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine is [N-]=[N+]=C1C=CC(CNO)=CC1.
What is the InChIKey of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine?
The InChIKey is YKPLKAYFBUPHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c8-10-7-3-1-6(2-4-7)5-9-11/h1-3,9,11H,4-5H2.
What are the key properties of N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine?
N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine has a molecular weight of 151.17 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-diazocyclohexa-1,5-dien-1-yl)methyl]hydroxylamine is sourced from PubChem (CID 87751072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).