benzene-1,2-diol;ethane-1,2-diamine;methane

C9H18N2O2 — CID 175003678

IUPACbenzene-1,2-diol;ethane-1,2-diamine;methane
SMILESC.NCCN.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H8N2.CH4/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H4
InChIKeyZYZOCVSVNGFRCQ-UHFFFAOYSA-N
MW186.26 g/mol
LogP0.64
Rot. Bonds1

About benzene-1,2-diol;ethane-1,2-diamine;methane

benzene-1,2-diol;ethane-1,2-diamine;methane (PubChem CID 175003678) has the molecular formula C9H18N2O2 and a molecular weight of 186.26 g/mol. Its IUPAC name is benzene-1,2-diol;ethane-1,2-diamine;methane.

Molecular Properties

Compound Namebenzene-1,2-diol;ethane-1,2-diamine;methane
PubChem CID175003678
Molecular FormulaC9H18N2O2
Molecular Weight186.26 g/mol
Exact Mass186.14
IUPAC Namebenzene-1,2-diol;ethane-1,2-diamine;methane
SMILESC.NCCN.Oc1ccccc1O
InChIInChI=1S/C6H6O2.C2H8N2.CH4/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H4
InChIKeyZYZOCVSVNGFRCQ-UHFFFAOYSA-N
XLogP0.64
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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bis(benzene-1,2-diol);methane
CID 158804248
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CID 159711752
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CID 22924348
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CID 70580296
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CID 158060419
benzene-1,2-diol;ethanol;hydroxylamine
CID 70173315
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CID 20654665
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CID 175387187

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;ethane-1,2-diamine;methane?
The IUPAC name of benzene-1,2-diol;ethane-1,2-diamine;methane (CID 175003678) is benzene-1,2-diol;ethane-1,2-diamine;methane.
What is the SMILES notation for benzene-1,2-diol;ethane-1,2-diamine;methane?
The canonical SMILES for benzene-1,2-diol;ethane-1,2-diamine;methane is C.NCCN.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;ethane-1,2-diamine;methane?
The InChIKey is ZYZOCVSVNGFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C2H8N2.CH4/c7-5-3-1-2-4-6(5)8;3-1-2-4;/h1-4,7-8H;1-4H2;1H4.
What are the key properties of benzene-1,2-diol;ethane-1,2-diamine;methane?
benzene-1,2-diol;ethane-1,2-diamine;methane has a molecular weight of 186.26 g/mol, XLogP of 0.64, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;ethane-1,2-diamine;methane is sourced from PubChem (CID 175003678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).