2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide

C15H14ClN3O — CID 76945118

IUPAC2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1Cc2ccccc2C1
InChIInChI=1S/C15H14ClN3O/c16-12-6-3-7-13(14(12)15(17)18-20)19-8-10-4-1-2-5-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18)
InChIKeyISAHOJRBZITZMR-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.95
Rot. Bonds2

About 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide

2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 76945118) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID76945118
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1c(Cl)cccc1N1Cc2ccccc2C1
InChIInChI=1S/C15H14ClN3O/c16-12-6-3-7-13(14(12)15(17)18-20)19-8-10-4-1-2-5-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18)
InChIKeyISAHOJRBZITZMR-UHFFFAOYSA-N
XLogP2.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide (CID 76945118) is 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide is NC(=NO)c1c(Cl)cccc1N1Cc2ccccc2C1.
What is the InChIKey of 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is ISAHOJRBZITZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c16-12-6-3-7-13(14(12)15(17)18-20)19-8-10-4-1-2-5-11(10)9-19/h1-7,20H,8-9H2,(H2,17,18).
What are the key properties of 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide?
2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.75 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76945118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).