aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole

C31H29N5O9 — CID 159949455

IUPACaminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole
SMILESCCN1C(=O)c2ccccc2C1=O.NCO.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CO.c1c[nH]cn1
InChIInChI=1S/C10H9NO2.C9H7NO3.C8H4O3.C3H4N2.CH5NO/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;11-5-10-8(12)6-3-1-2-4-7(6)9(10)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-5-3-4-1;2-1-3/h3-6H,2H2,1H3;1-4,11H,5H2;1-4H;1-3H,(H,4,5);3H,1-2H2
InChIKeyOBXMCIFYNSDSON-UHFFFAOYSA-N
MW615.60 g/mol
LogP1.84
Rot. Bonds2

About aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole

aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole (PubChem CID 159949455) has the molecular formula C31H29N5O9 and a molecular weight of 615.60 g/mol. Its IUPAC name is aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole.

Molecular Properties

Compound Nameaminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole
PubChem CID159949455
Molecular FormulaC31H29N5O9
Molecular Weight615.60 g/mol
Exact Mass615.20
IUPAC Nameaminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole
SMILESCCN1C(=O)c2ccccc2C1=O.NCO.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CO.c1c[nH]cn1
InChIInChI=1S/C10H9NO2.C9H7NO3.C8H4O3.C3H4N2.CH5NO/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;11-5-10-8(12)6-3-1-2-4-7(6)9(10)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-5-3-4-1;2-1-3/h3-6H,2H2,1H3;1-4,11H,5H2;1-4H;1-3H,(H,4,5);3H,1-2H2
InChIKeyOBXMCIFYNSDSON-UHFFFAOYSA-N
XLogP1.84
TPSA213.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[(1,3-dioxoisoindol-2-yl)-(imidazole-1-carbonyl)amino]butyl]carbamate
CID 155637500
2-aminoethanol;2-benzofuran-1,3-dione;2-(2-hydroxyethyl)isoindole-1,3-dione;1H-imidazole;2-(2-iodoethyl)isoindole-1,3-dione;molecular iodine;phosphane;phosphanylphosphane;triphenylphosphane
CID 158188735
azane;benzoic acid;benzoyl imidazole-1-carboxylate;carbon monoxide;di(imidazol-1-yl)methanone;1H-imidazole;N-methylbenzamide
CID 159270316
benzoic acid;benzoyl imidazole-1-carboxylate;carbon dioxide;di(imidazol-1-yl)methanone;1H-imidazole;methanamine;N-methylbenzamide
CID 159698082
5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;1H-imidazole;isoindole-1,3-dione;1-methyl-4-methylideneimidazolidin-2-one
CID 159699309
2,6-Bis(2-imidazol-1-ylethyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;2-imidazol-1-ylethanamine;methane;hydrate
CID 160805061
benzyl N-[(4S)-4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate
CID 170527198
benzyl N-[4-(1,3-dioxoisoindol-2-yl)-4-(5-phenyl-1H-imidazol-2-yl)butyl]carbamate
CID 175431603
methyl 2-[benzyl(1H-imidazol-2-ylmethyl)carbamoyl]benzoate
CID 8039956
methyl 2-[1H-imidazol-2-ylmethyl(2-phenylethyl)carbamoyl]benzoate
CID 8040019
methyl 2-[1H-imidazol-2-ylmethyl(4-phenylbutan-2-yl)carbamoyl]benzoate
CID 42788366
methyl 2-[1H-imidazol-2-ylmethyl-[(2-phenylphenyl)methyl]carbamoyl]benzoate
CID 42796354

Frequently Asked Questions

What is the IUPAC name of aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole?
The IUPAC name of aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole (CID 159949455) is aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole.
What is the SMILES notation for aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole?
The canonical SMILES for aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole is CCN1C(=O)c2ccccc2C1=O.NCO.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1CO.c1c[nH]cn1.
What is the InChIKey of aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole?
The InChIKey is OBXMCIFYNSDSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C9H7NO3.C8H4O3.C3H4N2.CH5NO/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;11-5-10-8(12)6-3-1-2-4-7(6)9(10)13;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-5-3-4-1;2-1-3/h3-6H,2H2,1H3;1-4,11H,5H2;1-4H;1-3H,(H,4,5);3H,1-2H2.
What are the key properties of aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole?
aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole has a molecular weight of 615.60 g/mol, XLogP of 1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;2-benzofuran-1,3-dione;2-ethylisoindole-1,3-dione;2-(hydroxymethyl)isoindole-1,3-dione;1H-imidazole is sourced from PubChem (CID 159949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).