benzene-1,2-diol;methanol;2-(methylideneamino)guanidine

C9H16N4O3 — CID 159507696

IUPACbenzene-1,2-diol;methanol;2-(methylideneamino)guanidine
SMILESC=NN=C(N)N.CO.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H6N4.CH4O/c7-5-3-1-2-4-6(5)8;1-5-6-2(3)4;1-2/h1-4,7-8H;1H2,(H4,3,4,6);2H,1H3
InChIKeyMAEXSCKXDHVSHE-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.42
Rot. Bonds1

About benzene-1,2-diol;methanol;2-(methylideneamino)guanidine

benzene-1,2-diol;methanol;2-(methylideneamino)guanidine (PubChem CID 159507696) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is benzene-1,2-diol;methanol;2-(methylideneamino)guanidine.

Molecular Properties

Compound Namebenzene-1,2-diol;methanol;2-(methylideneamino)guanidine
PubChem CID159507696
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Namebenzene-1,2-diol;methanol;2-(methylideneamino)guanidine
SMILESC=NN=C(N)N.CO.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H6N4.CH4O/c7-5-3-1-2-4-6(5)8;1-5-6-2(3)4;1-2/h1-4,7-8H;1H2,(H4,3,4,6);2H,1H3
InChIKeyMAEXSCKXDHVSHE-UHFFFAOYSA-N
XLogP-0.42
TPSA137.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;methanol;2-(methylideneamino)guanidine?
The IUPAC name of benzene-1,2-diol;methanol;2-(methylideneamino)guanidine (CID 159507696) is benzene-1,2-diol;methanol;2-(methylideneamino)guanidine.
What is the SMILES notation for benzene-1,2-diol;methanol;2-(methylideneamino)guanidine?
The canonical SMILES for benzene-1,2-diol;methanol;2-(methylideneamino)guanidine is C=NN=C(N)N.CO.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;methanol;2-(methylideneamino)guanidine?
The InChIKey is MAEXSCKXDHVSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C2H6N4.CH4O/c7-5-3-1-2-4-6(5)8;1-5-6-2(3)4;1-2/h1-4,7-8H;1H2,(H4,3,4,6);2H,1H3.
What are the key properties of benzene-1,2-diol;methanol;2-(methylideneamino)guanidine?
benzene-1,2-diol;methanol;2-(methylideneamino)guanidine has a molecular weight of 228.25 g/mol, XLogP of -0.42, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;methanol;2-(methylideneamino)guanidine is sourced from PubChem (CID 159507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).