3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide

C11H14ClN3O2 — CID 106669767

IUPAC3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2/c12-7-3-6(11(13)14)1-2-8(7)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H3,13,14)
InChIKeyJJPVQTKDIWEEFA-UHFFFAOYSA-N
MW255.71 g/mol
LogP0.17
Rot. Bonds2

About 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide

3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 106669767) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
PubChem CID106669767
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Name3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(O)C(O)C2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2/c12-7-3-6(11(13)14)1-2-8(7)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H3,13,14)
InChIKeyJJPVQTKDIWEEFA-UHFFFAOYSA-N
XLogP0.17
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678801
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzenecarboximidamide
CID 63089228
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
1-[3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)phenyl]ethanone
CID 106669916
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
2-(3,4-dihydroxypyrrolidin-1-yl)-5-methylbenzenecarboximidamide
CID 107930636

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide (CID 106669767) is 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(O)C(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is JJPVQTKDIWEEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-7-3-6(11(13)14)1-2-8(7)15-4-9(16)10(17)5-15/h1-3,9-10,16-17H,4-5H2,(H3,13,14).
What are the key properties of 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide?
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 255.71 g/mol, XLogP of 0.17, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 106669767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).