2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine

C9H11ClN4 — CID 10081864

IUPAC2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine
SMILESNC(N)=NN1Cc2cccc(Cl)c2C1
InChIInChI=1S/C9H11ClN4/c10-8-3-1-2-6-4-14(5-7(6)8)13-9(11)12/h1-3H,4-5H2,(H4,11,12,13)
InChIKeyKHTBCKNAISLCAT-UHFFFAOYSA-N
MW210.67 g/mol
LogP0.84
Rot. Bonds1

About 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine

2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine (PubChem CID 10081864) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine
PubChem CID10081864
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine
SMILESNC(N)=NN1Cc2cccc(Cl)c2C1
InChIInChI=1S/C9H11ClN4/c10-8-3-1-2-6-4-14(5-7(6)8)13-9(11)12/h1-3H,4-5H2,(H4,11,12,13)
InChIKeyKHTBCKNAISLCAT-UHFFFAOYSA-N
XLogP0.84
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 50.84
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-chloro-1,3-dihydroisoindol-2-yl)guanidine?
The IUPAC name of 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine (CID 10081864) is 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine.
What is the SMILES notation for 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine?
The canonical SMILES for 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine is NC(N)=NN1Cc2cccc(Cl)c2C1.
What is the InChIKey of 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine?
The InChIKey is KHTBCKNAISLCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c10-8-3-1-2-6-4-14(5-7(6)8)13-9(11)12/h1-3H,4-5H2,(H4,11,12,13).
What are the key properties of 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine?
2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine has a molecular weight of 210.67 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dihydroisoindol-2-yl)guanidine is sourced from PubChem (CID 10081864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).