N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide

C17H11N3O5 — CID 142452732

IUPACN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3cc(O)cc(O)c3)cc2C1=O
InChIInChI=1S/C17H11N3O5/c18-3-4-20-16(24)13-2-1-10(7-14(13)17(20)25)19-15(23)9-5-11(21)8-12(22)6-9/h1-2,5-8,21-22H,4H2,(H,19,23)
InChIKeyPWFQQBUWSJMDEH-UHFFFAOYSA-N
MW337.29 g/mol
LogP1.47
Rot. Bonds3

About N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide (PubChem CID 142452732) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
PubChem CID142452732
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3cc(O)cc(O)c3)cc2C1=O
InChIInChI=1S/C17H11N3O5/c18-3-4-20-16(24)13-2-1-10(7-14(13)17(20)25)19-15(23)9-5-11(21)8-12(22)6-9/h1-2,5-8,21-22H,4H2,(H,19,23)
InChIKeyPWFQQBUWSJMDEH-UHFFFAOYSA-N
XLogP1.47
TPSA130.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
CID 142452714
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
CID 142452691
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
CID 135357517
N-(3,4-dicyanophenyl)-3,5-dihydroxybenzamide
CID 103944403
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
N-[4-(cyanomethoxy)phenyl]-3,5-dihydroxybenzamide
CID 107703130
3,5-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 3479258
N-(1,3-dioxoisoindol-5-yl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17172105
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
CID 4536464
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
2-(5-acetamido-1,3-dioxoisoindol-2-yl)acetic acid
CID 94831603
N-(4-fluorophenyl)-3,5-dihydroxybenzamide
CID 103891338

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide?
The IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide (CID 142452732) is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide?
The canonical SMILES for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide is N#CCN1C(=O)c2ccc(NC(=O)c3cc(O)cc(O)c3)cc2C1=O.
What is the InChIKey of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide?
The InChIKey is PWFQQBUWSJMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5/c18-3-4-20-16(24)13-2-1-10(7-14(13)17(20)25)19-15(23)9-5-11(21)8-12(22)6-9/h1-2,5-8,21-22H,4H2,(H,19,23).
What are the key properties of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide?
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide has a molecular weight of 337.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide is sourced from PubChem (CID 142452732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).