3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione

C17H12ClN3O4 — CID 101041433

IUPAC3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C17H12ClN3O4/c1-10-3-2-4-11(9-10)19-15-14(18)16(22)20(17(15)23)12-5-7-13(8-6-12)21(24)25/h2-9,19H,1H3
InChIKeyXAPFSPYFWUEDEZ-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.34
Rot. Bonds4

About 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione

3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 101041433) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID101041433
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(NC2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C17H12ClN3O4/c1-10-3-2-4-11(9-10)19-15-14(18)16(22)20(17(15)23)12-5-7-13(8-6-12)21(24)25/h2-9,19H,1H3
InChIKeyXAPFSPYFWUEDEZ-UHFFFAOYSA-N
XLogP3.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-anilino-4-chloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 101041424
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-chloro-4-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 1033968
3-chloro-4-(3-chloro-4-methylanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 1033955
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585660
3-chloro-4-(4-ethylanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 719758
1-(3-chlorophenyl)-3-(3-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585646
3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585677
3-chloro-1-(4-chlorophenyl)-4-(2,4-dimethylanilino)pyrrole-2,5-dione
CID 1185285
ethyl 3-[[4-chloro-1-(4-chlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 1185278
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione (CID 101041433) is 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(NC2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is XAPFSPYFWUEDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c1-10-3-2-4-11(9-10)19-15-14(18)16(22)20(17(15)23)12-5-7-13(8-6-12)21(24)25/h2-9,19H,1H3.
What are the key properties of 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 357.75 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylanilino)-1-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 101041433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).