4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide

C16H13N3O2 — CID 46840166

IUPAC4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyKDWKLFURLBISCV-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.08
Rot. Bonds2

About 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide

4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide (PubChem CID 46840166) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide
PubChem CID46840166
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
InChIInChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18)
InChIKeyKDWKLFURLBISCV-UHFFFAOYSA-N
XLogP2.08
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.08
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide?
The IUPAC name of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide (CID 46840166) is 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide?
The canonical SMILES for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1.
What is the InChIKey of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide?
The InChIKey is KDWKLFURLBISCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-9-3-2-4-12-13(9)16(21)19(15(12)20)11-7-5-10(6-8-11)14(17)18/h2-8H,1H3,(H3,17,18).
What are the key properties of 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide?
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide has a molecular weight of 279.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-dioxoisoindol-2-yl)benzenecarboximidamide is sourced from PubChem (CID 46840166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).