benzene-1,2-diamine;benzene-1,3-diol

C12H14N2O2 — CID 67778876

IUPACbenzene-1,2-diamine;benzene-1,3-diol
SMILESNc1ccccc1N.Oc1cccc(O)c1
InChIInChI=1S/C6H8N2.C6H6O2/c7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5/h1-4H,7-8H2;1-4,7-8H
InChIKeyDKCQMFBQANDAMR-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.95
Rot. Bonds

About benzene-1,2-diamine;benzene-1,3-diol

benzene-1,2-diamine;benzene-1,3-diol (PubChem CID 67778876) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzene-1,2-diamine;benzene-1,3-diol.

Molecular Properties

Compound Namebenzene-1,2-diamine;benzene-1,3-diol
PubChem CID67778876
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebenzene-1,2-diamine;benzene-1,3-diol
SMILESNc1ccccc1N.Oc1cccc(O)c1
InChIInChI=1S/C6H8N2.C6H6O2/c7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5/h1-4H,7-8H2;1-4,7-8H
InChIKeyDKCQMFBQANDAMR-UHFFFAOYSA-N
XLogP1.95
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diol;phenol
CID 23218590
bis(benzene-1,3-diol);hydrate
CID 174320343
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
magnesium;benzene-1,3-diol;oxygen(2-)
CID 158172570
3-aminophenol;benzene-1,3-diol;ethane
CID 142022536
bis(benzene-1,3-diol);formaldehyde
CID 174734201
benzene-1,2-diol;bis(benzene-1,3-diol);benzene-1,2,3-triol
CID 160586828
benzene-1,2-diamine;hydrogen peroxide;hydrochloride
CID 175004407
benzene-1,2-diamine;zinc
CID 70562194
benzene-1,2-diamine;tetrahydrofluoride
CID 174941051

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;benzene-1,3-diol?
The IUPAC name of benzene-1,2-diamine;benzene-1,3-diol (CID 67778876) is benzene-1,2-diamine;benzene-1,3-diol.
What is the SMILES notation for benzene-1,2-diamine;benzene-1,3-diol?
The canonical SMILES for benzene-1,2-diamine;benzene-1,3-diol is Nc1ccccc1N.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,2-diamine;benzene-1,3-diol?
The InChIKey is DKCQMFBQANDAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C6H6O2/c7-5-3-1-2-4-6(5)8;7-5-2-1-3-6(8)4-5/h1-4H,7-8H2;1-4,7-8H.
What are the key properties of benzene-1,2-diamine;benzene-1,3-diol?
benzene-1,2-diamine;benzene-1,3-diol has a molecular weight of 218.26 g/mol, XLogP of 1.95, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;benzene-1,3-diol is sourced from PubChem (CID 67778876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).