3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione

C16H11N3O5 — CID 6539468

IUPAC3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1
InChIInChI=1S/C16H11N3O5/c20-10-5-3-4-9(8-10)17-14-13(15(21)18-16(14)22)11-6-1-2-7-12(11)19(23)24/h1-8,20H,(H2,17,18,21,22)
InChIKeyLJHWVFJTDNXUTQ-UHFFFAOYSA-N
MW325.28 g/mol
LogP1.78
Rot. Bonds4

About 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione

3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione (PubChem CID 6539468) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
PubChem CID6539468
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1
InChIInChI=1S/C16H11N3O5/c20-10-5-3-4-9(8-10)17-14-13(15(21)18-16(14)22)11-6-1-2-7-12(11)19(23)24/h1-8,20H,(H2,17,18,21,22)
InChIKeyLJHWVFJTDNXUTQ-UHFFFAOYSA-N
XLogP1.78
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

SB 415286
CID 4210951
N-(3-hydroxyphenyl)-2-nitrobenzamide
CID 976723
2'-Hydroxy-4'-nitrobenzanilide
CID 3431797
3-[(3-hydroxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539465
3-(2-chlorophenyl)-4-[(3-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539466
3-[(3-hydroxyphenyl)amino]-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539471
3-(4-chlorophenyl)-4-[(3-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539472
3-[(3-hydroxyphenyl)amino]-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539473
3-[(4-hydroxyphenyl)amino]-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539474
3-(3-chlorophenyl)-4-[(3-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539469
3-(3-Hydroxyanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 164615800
N-(3-hydroxy-phenyl)-2-(4-nitrophenyl)-acetamide
CID 309690

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione (CID 6539468) is 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione is O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is LJHWVFJTDNXUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-10-5-3-4-9(8-10)17-14-13(15(21)18-16(14)22)11-6-1-2-7-12(11)19(23)24/h1-8,20H,(H2,17,18,21,22).
What are the key properties of 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione?
3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 325.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).