3,4-dihydroxybenzenecarboximidamide;hydrochloride

C7H9ClN2O2 — CID 3027162

IUPAC3,4-dihydroxybenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(O)c(O)c1
InChIInChI=1S/C7H8N2O2.ClH/c8-7(9)4-1-2-5(10)6(11)3-4;/h1-3,10-11H,(H3,8,9);1H
InChIKeyAKJKCRNIGMOCQD-UHFFFAOYSA-N
MW188.61 g/mol
LogP0.80
Rot. Bonds1

About 3,4-dihydroxybenzenecarboximidamide;hydrochloride

3,4-dihydroxybenzenecarboximidamide;hydrochloride (PubChem CID 3027162) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 3,4-dihydroxybenzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name3,4-dihydroxybenzenecarboximidamide;hydrochloride
PubChem CID3027162
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name3,4-dihydroxybenzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(O)c(O)c1
InChIInChI=1S/C7H8N2O2.ClH/c8-7(9)4-1-2-5(10)6(11)3-4;/h1-3,10-11H,(H3,8,9);1H
InChIKeyAKJKCRNIGMOCQD-UHFFFAOYSA-N
XLogP0.80
TPSA90.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzenecarboximidamide;hydrochloride?
The IUPAC name of 3,4-dihydroxybenzenecarboximidamide;hydrochloride (CID 3027162) is 3,4-dihydroxybenzenecarboximidamide;hydrochloride.
What is the SMILES notation for 3,4-dihydroxybenzenecarboximidamide;hydrochloride?
The canonical SMILES for 3,4-dihydroxybenzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzenecarboximidamide;hydrochloride?
The InChIKey is AKJKCRNIGMOCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c8-7(9)4-1-2-5(10)6(11)3-4;/h1-3,10-11H,(H3,8,9);1H.
What are the key properties of 3,4-dihydroxybenzenecarboximidamide;hydrochloride?
3,4-dihydroxybenzenecarboximidamide;hydrochloride has a molecular weight of 188.61 g/mol, XLogP of 0.80, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzenecarboximidamide;hydrochloride is sourced from PubChem (CID 3027162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).