3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C20H19N3O5 — CID 110542433

IUPAC3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-13-4-3-5-16(12-13)22-19(25)17(18(20(22)26)21(2)10-11-24)14-6-8-15(9-7-14)23(27)28/h3-9,12,24H,10-11H2,1-2H3
InChIKeyANXOXDTXBGSPBS-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.11
Rot. Bonds6

About 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542433) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542433
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)c1
InChIInChI=1S/C20H19N3O5/c1-13-4-3-5-16(12-13)22-19(25)17(18(20(22)26)21(2)10-11-24)14-6-8-15(9-7-14)23(27)28/h3-9,12,24H,10-11H2,1-2H3
InChIKeyANXOXDTXBGSPBS-UHFFFAOYSA-N
XLogP2.11
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
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

1-(3-bromophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573314
1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542097
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methylphenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541023
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110544594
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557062
3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110574540
1-[4-(diethylamino)phenyl]-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571769
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542433) is 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)CCO)C2=O)c1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is ANXOXDTXBGSPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13-4-3-5-16(12-13)22-19(25)17(18(20(22)26)21(2)10-11-24)14-6-8-15(9-7-14)23(27)28/h3-9,12,24H,10-11H2,1-2H3.
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 381.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).