1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione

C19H15N5O5 — CID 168558389

IUPAC1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2)C(=O)N1CCO
InChIInChI=1S/C19H15N5O5/c25-8-7-23-17(26)10-16(19(23)27)20-12-3-1-11(2-4-12)18-21-14-6-5-13(24(28)29)9-15(14)22-18/h1-6,9-10,20,25H,7-8H2,(H,21,22)
InChIKeyGCDBXYAOTHLZSB-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.79
Rot. Bonds6

About 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione (PubChem CID 168558389) has the molecular formula C19H15N5O5 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
PubChem CID168558389
Molecular FormulaC19H15N5O5
Molecular Weight393.36 g/mol
Exact Mass393.11
IUPAC Name1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2)C(=O)N1CCO
InChIInChI=1S/C19H15N5O5/c25-8-7-23-17(26)10-16(19(23)27)20-12-3-1-11(2-4-12)18-21-14-6-5-13(24(28)29)9-15(14)22-18/h1-6,9-10,20,25H,7-8H2,(H,21,22)
InChIKeyGCDBXYAOTHLZSB-UHFFFAOYSA-N
XLogP1.79
TPSA141.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.79
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

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168560390
1-(2-hydroxyethyl)-3-[3-(6-methyl-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558280
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
1-(2-hydroxyethyl)-3-(2-hydroxy-5-nitroanilino)pyrrole-2,5-dione
CID 168556017
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
3-(2-benzoyl-4-nitroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557055
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-6-methylquinoline-4-carboxylic acid
CID 168558598
3-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylanilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558882
1-(2-methoxyethyl)-3-(4-nitroanilino)pyrrole-2,5-dione
CID 16647996

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione (CID 168558389) is 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
The InChIKey is GCDBXYAOTHLZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5/c25-8-7-23-17(26)10-16(19(23)27)20-12-3-1-11(2-4-12)18-21-14-6-5-13(24(28)29)9-15(14)22-18/h1-6,9-10,20,25H,7-8H2,(H,21,22).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione has a molecular weight of 393.36 g/mol, XLogP of 1.79, 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-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168558389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).