6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde

C13H13N3O — CID 87225473

IUPAC6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde
SMILESC=O.[N-]=[N+]=C1C=CC=CC1Nc1ccccc1
InChIInChI=1S/C12H11N3.CH2O/c13-15-12-9-5-4-8-11(12)14-10-6-2-1-3-7-10;1-2/h1-9,11,14H;1H2
InChIKeyBWZMRNIRVONKRB-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.08
Rot. Bonds2

About 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde

6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde (PubChem CID 87225473) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde.

Molecular Properties

Compound Name6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde
PubChem CID87225473
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde
SMILESC=O.[N-]=[N+]=C1C=CC=CC1Nc1ccccc1
InChIInChI=1S/C12H11N3.CH2O/c13-15-12-9-5-4-8-11(12)14-10-6-2-1-3-7-10;1-2/h1-9,11,14H;1H2
InChIKeyBWZMRNIRVONKRB-UHFFFAOYSA-N
XLogP2.08
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde?
The IUPAC name of 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde (CID 87225473) is 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde.
What is the SMILES notation for 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde?
The canonical SMILES for 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde is C=O.[N-]=[N+]=C1C=CC=CC1Nc1ccccc1.
What is the InChIKey of 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde?
The InChIKey is BWZMRNIRVONKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.CH2O/c13-15-12-9-5-4-8-11(12)14-10-6-2-1-3-7-10;1-2/h1-9,11,14H;1H2.
What are the key properties of 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde?
6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde has a molecular weight of 227.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde is sourced from PubChem (CID 87225473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).