2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol

C10H14N2O — CID 70609987

IUPAC2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol
SMILESC=CCC1=CC(N)=C(O)C(N)C1=C
InChIInChI=1S/C10H14N2O/c1-3-4-7-5-8(11)10(13)9(12)6(7)2/h3,5,9,13H,1-2,4,11-12H2
InChIKeyFITPCALLVQHGLN-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.11
Rot. Bonds2

About 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol

2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol (PubChem CID 70609987) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol
PubChem CID70609987
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol
SMILESC=CCC1=CC(N)=C(O)C(N)C1=C
InChIInChI=1S/C10H14N2O/c1-3-4-7-5-8(11)10(13)9(12)6(7)2/h3,5,9,13H,1-2,4,11-12H2
InChIKeyFITPCALLVQHGLN-UHFFFAOYSA-N
XLogP1.11
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Amino-2-cyclohexa-1,3-dien-1-ylethanol
CID 58695465
(2S)-2-amino-2-cyclohexa-1,3-dien-1-ylethanol
CID 135231360
3-Amino-5-cyclohepta-1,3,6-trien-1-ylpent-1-en-2-ol
CID 156531517

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol (CID 70609987) is 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol is C=CCC1=CC(N)=C(O)C(N)C1=C.
What is the InChIKey of 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol?
The InChIKey is FITPCALLVQHGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-4-7-5-8(11)10(13)9(12)6(7)2/h3,5,9,13H,1-2,4,11-12H2.
What are the key properties of 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol?
2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol has a molecular weight of 178.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-5-methylidene-4-prop-2-enylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 70609987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).