6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol

C7H12N2O2 — CID 154255429

IUPAC6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC=CC(N)(N)C1(O)O
InChIInChI=1S/C7H12N2O2/c1-5-3-2-4-6(8,9)7(5,10)11/h2-4,10-11H,8-9H2,1H3
InChIKeyDQEYNDJBOZCUET-UHFFFAOYSA-N
MW156.18 g/mol
LogP-1.20
Rot. Bonds

About 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol

6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol (PubChem CID 154255429) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol
PubChem CID154255429
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol
SMILESCC1=CC=CC(N)(N)C1(O)O
InChIInChI=1S/C7H12N2O2/c1-5-3-2-4-6(8,9)7(5,10)11/h2-4,10-11H,8-9H2,1H3
InChIKeyDQEYNDJBOZCUET-UHFFFAOYSA-N
XLogP-1.20
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol (CID 154255429) is 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol is CC1=CC=CC(N)(N)C1(O)O.
What is the InChIKey of 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol?
The InChIKey is DQEYNDJBOZCUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5-3-2-4-6(8,9)7(5,10)11/h2-4,10-11H,8-9H2,1H3.
What are the key properties of 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol?
6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol has a molecular weight of 156.18 g/mol, XLogP of -1.20, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-2-methylcyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 154255429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).