3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride

C9H11ClF2N4O — CID 23221399

IUPAC3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
SMILESCl.O=C1NC(F)c2c(F)cccc21.[H]N=C(N)N
InChIInChI=1S/C8H5F2NO.CH5N3.ClH/c9-5-3-1-2-4-6(5)7(10)11-8(4)12;2-1(3)4;/h1-3,7H,(H,11,12);(H5,2,3,4);1H
InChIKeyZMWGGKFUSCHSHQ-UHFFFAOYSA-N
MW264.66 g/mol
LogP0.80
Rot. Bonds

About 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride

3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride (PubChem CID 23221399) has the molecular formula C9H11ClF2N4O and a molecular weight of 264.66 g/mol. Its IUPAC name is 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride.

Molecular Properties

Compound Name3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
PubChem CID23221399
Molecular FormulaC9H11ClF2N4O
Molecular Weight264.66 g/mol
Exact Mass264.06
IUPAC Name3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride
SMILESCl.O=C1NC(F)c2c(F)cccc21.[H]N=C(N)N
InChIInChI=1S/C8H5F2NO.CH5N3.ClH/c9-5-3-1-2-4-6(5)7(10)11-8(4)12;2-1(3)4;/h1-3,7H,(H,11,12);(H5,2,3,4);1H
InChIKeyZMWGGKFUSCHSHQ-UHFFFAOYSA-N
XLogP0.80
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2,3-dihydroisoindol-1-one
CID 23221400
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
3-cyclopentyl-4-fluoro-2,3-dihydroisoindol-1-one
CID 84735172
(7-fluoro-3-oxo-1,2-dihydroisoindol-1-yl) 4-methylpentanoate
CID 22025510
4-fluoro-3-pyridin-3-yl-2,3-dihydroisoindol-1-one
CID 139404653
4-(aminomethyl)-5-fluoro-3,4-dihydro-2H-naphthalen-1-one
CID 82505066
1,8-difluoroanthracene-9,10-dione
CID 10911747
4-fluoro-2,3-dimethyl-2,3-dihydroinden-1-one
CID 79729480
2-(2,6-difluorophenyl)-1,3-difluorobenzene
CID 13068684
3-hydroxy-4-nitroso-2,3-dihydroisoindol-1-one
CID 88557373
3-ethyl-4-fluoro-2-methyl-2,3-dihydroinden-1-one
CID 112679672
7-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylic acid
CID 131096942

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride?
The IUPAC name of 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride (CID 23221399) is 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride.
What is the SMILES notation for 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride?
The canonical SMILES for 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride is Cl.O=C1NC(F)c2c(F)cccc21.[H]N=C(N)N.
What is the InChIKey of 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride?
The InChIKey is ZMWGGKFUSCHSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO.CH5N3.ClH/c9-5-3-1-2-4-6(5)7(10)11-8(4)12;2-1(3)4;/h1-3,7H,(H,11,12);(H5,2,3,4);1H.
What are the key properties of 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride?
3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride has a molecular weight of 264.66 g/mol, XLogP of 0.80, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2,3-dihydroisoindol-1-one;guanidine;hydrochloride is sourced from PubChem (CID 23221399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).