1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione

C13H13N5O3 — CID 168556105

IUPAC1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
SMILESCn1nc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1
InChIInChI=1S/C13H13N5O3/c1-17-15-9-4-2-3-8(12(9)16-17)14-10-7-11(20)18(5-6-19)13(10)21/h2-4,7,14,19H,5-6H2,1H3
InChIKeyWGCHPDQJOPQYQH-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.37
Rot. Bonds4

About 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione (PubChem CID 168556105) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
PubChem CID168556105
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
SMILESCn1nc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1
InChIInChI=1S/C13H13N5O3/c1-17-15-9-4-2-3-8(12(9)16-17)14-10-7-11(20)18(5-6-19)13(10)21/h2-4,7,14,19H,5-6H2,1H3
InChIKeyWGCHPDQJOPQYQH-UHFFFAOYSA-N
XLogP-0.37
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557496
8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
CID 168557937
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzenesulfonamide
CID 168556258
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
3-(2,3-dihydro-1H-inden-4-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556561
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
1-(2-hydroxyethyl)-3-(2-propylsulfanylanilino)pyrrole-2,5-dione
CID 168560233
ethyl 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168559856

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione (CID 168556105) is 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione is Cn1nc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is WGCHPDQJOPQYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-17-15-9-4-2-3-8(12(9)16-17)14-10-7-11(20)18(5-6-19)13(10)21/h2-4,7,14,19H,5-6H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 287.28 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168556105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).