2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride

C9H11Cl3N4 — CID 13131628

IUPAC2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride
SMILESCl.NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1
InChIInChI=1S/C9H10Cl2N4.ClH/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13;/h1-2H,3-4H2,(H4,12,13,14);1H
InChIKeyMUIGDQXFPUBUJG-UHFFFAOYSA-N
MW281.57 g/mol
LogP1.92
Rot. Bonds1

About 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride

2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride (PubChem CID 13131628) has the molecular formula C9H11Cl3N4 and a molecular weight of 281.57 g/mol. Its IUPAC name is 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride
PubChem CID13131628
Molecular FormulaC9H11Cl3N4
Molecular Weight281.57 g/mol
Exact Mass280.00
IUPAC Name2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride
SMILESCl.NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1
InChIInChI=1S/C9H10Cl2N4.ClH/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13;/h1-2H,3-4H2,(H4,12,13,14);1H
InChIKeyMUIGDQXFPUBUJG-UHFFFAOYSA-N
XLogP1.92
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride?
The IUPAC name of 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride (CID 13131628) is 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride.
What is the SMILES notation for 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride?
The canonical SMILES for 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride is Cl.NC(N)=NN1Cc2c(Cl)ccc(Cl)c2C1.
What is the InChIKey of 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride?
The InChIKey is MUIGDQXFPUBUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4.ClH/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13;/h1-2H,3-4H2,(H4,12,13,14);1H.
What are the key properties of 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride?
2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride has a molecular weight of 281.57 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine;hydrochloride is sourced from PubChem (CID 13131628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).