1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione

C13H14N4O5 — CID 168559490

IUPAC1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
SMILESCNc1ccc([N+](=O)[O-])cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H14N4O5/c1-14-9-3-2-8(17(21)22)6-10(9)15-11-7-12(19)16(4-5-18)13(11)20/h2-3,6-7,14-15,18H,4-5H2,1H3
InChIKeyFVHKINIFEQOHBS-UHFFFAOYSA-N
MW306.28 g/mol
LogP0.29
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione (PubChem CID 168559490) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
PubChem CID168559490
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione
SMILESCNc1ccc([N+](=O)[O-])cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C13H14N4O5/c1-14-9-3-2-8(17(21)22)6-10(9)15-11-7-12(19)16(4-5-18)13(11)20/h2-3,6-7,14-15,18H,4-5H2,1H3
InChIKeyFVHKINIFEQOHBS-UHFFFAOYSA-N
XLogP0.29
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
3-(3-chloro-2-hydroxy-5-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558756
3-(4,5-difluoro-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556844
1-(2-hydroxyethyl)-3-(methylamino)pyrrole-2,5-dione
CID 4512557
3-(4-bromo-3-iodo-2-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559021
3-(2-bromo-3,4-difluoro-6-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557414
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
3-(2-bromo-4-nitroanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 16647887
3-[3-(4-chlorophenoxy)-5-nitroanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559066
ethyl N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-nitrophenyl]carbamate
CID 168559946

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione (CID 168559490) is 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione is CNc1ccc([N+](=O)[O-])cc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione?
The InChIKey is FVHKINIFEQOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c1-14-9-3-2-8(17(21)22)6-10(9)15-11-7-12(19)16(4-5-18)13(11)20/h2-3,6-7,14-15,18H,4-5H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione has a molecular weight of 306.28 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[2-(methylamino)-5-nitroanilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).