4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine

C9H13N3 — CID 21441183

IUPAC4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine
SMILESCCN(C)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H13N3/c1-3-12(2)9-6-4-8(11-10)5-7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyGTOQWERFDNFETM-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.45
Rot. Bonds2

About 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine

4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 21441183) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID21441183
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine
SMILESCCN(C)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H13N3/c1-3-12(2)9-6-4-8(11-10)5-7-9/h4,6-7H,3,5H2,1-2H3
InChIKeyGTOQWERFDNFETM-UHFFFAOYSA-N
XLogP1.45
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine (CID 21441183) is 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine is CCN(C)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is GTOQWERFDNFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-12(2)9-6-4-8(11-10)5-7-9/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine?
4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-N-ethyl-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 21441183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).