3,3-diaminocyclohexa-1,5-dien-1-ol

C6H10N2O — CID 70116897

IUPAC3,3-diaminocyclohexa-1,5-dien-1-ol
SMILESNC1(N)C=C(O)C=CC1
InChIInChI=1S/C6H10N2O/c7-6(8)3-1-2-5(9)4-6/h1-2,4,9H,3,7-8H2
InChIKeyTYYMEXDIINHITH-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.00
Rot. Bonds

About 3,3-diaminocyclohexa-1,5-dien-1-ol

3,3-diaminocyclohexa-1,5-dien-1-ol (PubChem CID 70116897) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3,3-diaminocyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name3,3-diaminocyclohexa-1,5-dien-1-ol
PubChem CID70116897
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3,3-diaminocyclohexa-1,5-dien-1-ol
SMILESNC1(N)C=C(O)C=CC1
InChIInChI=1S/C6H10N2O/c7-6(8)3-1-2-5(9)4-6/h1-2,4,9H,3,7-8H2
InChIKeyTYYMEXDIINHITH-UHFFFAOYSA-N
XLogP0.00
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3,3-diaminocyclohexa-1,5-dien-1-ol?
The IUPAC name of 3,3-diaminocyclohexa-1,5-dien-1-ol (CID 70116897) is 3,3-diaminocyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 3,3-diaminocyclohexa-1,5-dien-1-ol?
The canonical SMILES for 3,3-diaminocyclohexa-1,5-dien-1-ol is NC1(N)C=C(O)C=CC1.
What is the InChIKey of 3,3-diaminocyclohexa-1,5-dien-1-ol?
The InChIKey is TYYMEXDIINHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c7-6(8)3-1-2-5(9)4-6/h1-2,4,9H,3,7-8H2.
What are the key properties of 3,3-diaminocyclohexa-1,5-dien-1-ol?
3,3-diaminocyclohexa-1,5-dien-1-ol has a molecular weight of 126.16 g/mol, XLogP of 0.00, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diaminocyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 70116897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).