1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine

C8H12N2O2-2 — CID 163719835

IUPAC1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine
SMILESCN([O-])C1=CC=CC(N(C)[O-])C1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-5,7H,6H2,1-2H3/q-2
InChIKeyNZXXQSYOOBMKSA-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.06
Rot. Bonds2

About 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine

1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine (PubChem CID 163719835) has the molecular formula C8H12N2O2-2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine
PubChem CID163719835
Molecular FormulaC8H12N2O2-2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine
SMILESCN([O-])C1=CC=CC(N(C)[O-])C1
InChIInChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-5,7H,6H2,1-2H3/q-2
InChIKeyNZXXQSYOOBMKSA-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine (CID 163719835) is 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine is CN([O-])C1=CC=CC(N(C)[O-])C1.
What is the InChIKey of 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine?
The InChIKey is NZXXQSYOOBMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-9(11)7-4-3-5-8(6-7)10(2)12/h3-5,7H,6H2,1-2H3/q-2.
What are the key properties of 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine?
1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine has a molecular weight of 168.20 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-1-N,3-N-dioxidocyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 163719835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).