1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione

C14H14N6O3 — CID 168560200

IUPAC1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
SMILESCn1nnc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1
InChIInChI=1S/C14H14N6O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)15-11-8-12(22)20(6-7-21)14(11)23/h2-5,8,15,21H,6-7H2,1H3
InChIKeyLFQHCLNJHATTRR-UHFFFAOYSA-N
MW314.31 g/mol
LogP-0.47
Rot. Bonds5

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

1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione (PubChem CID 168560200) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
PubChem CID168560200
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
SMILESCn1nnc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1
InChIInChI=1S/C14H14N6O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)15-11-8-12(22)20(6-7-21)14(11)23/h2-5,8,15,21H,6-7H2,1H3
InChIKeyLFQHCLNJHATTRR-UHFFFAOYSA-N
XLogP-0.47
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 168557862
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
1-(2-hydroxyethyl)-3-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]anilino]pyrrole-2,5-dione
CID 168557551
3-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558013
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione (CID 168560200) is 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione is Cn1nnc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)n1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione?
The InChIKey is LFQHCLNJHATTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-19-17-13(16-18-19)9-2-4-10(5-3-9)15-11-8-12(22)20(6-7-21)14(11)23/h2-5,8,15,21H,6-7H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione has a molecular weight of 314.31 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168560200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).