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

C13H11ClN2O4 — CID 110580664

IUPAC3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H11ClN2O4/c1-2-7-15-12(17)10(11(14)13(15)18)8-3-5-9(6-4-8)16(19)20/h3-6H,2,7H2,1H3
InChIKeySZGBQEYIDSKDKZ-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.32
Rot. Bonds4

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

3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (PubChem CID 110580664) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
PubChem CID110580664
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H11ClN2O4/c1-2-7-15-12(17)10(11(14)13(15)18)8-3-5-9(6-4-8)16(19)20/h3-6H,2,7H2,1H3
InChIKeySZGBQEYIDSKDKZ-UHFFFAOYSA-N
XLogP2.32
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-4-phenyl-1-propylpyrrole-2,5-dione
CID 110583431
3-chloro-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580675
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541325
3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214
3-chloro-1-(2-ethoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580699
3-[4-(2-methoxyphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110541318
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-[4-(4-methylpiperidin-1-yl)anilino]-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585117
1-(4-bromophenyl)-3-chloro-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione (CID 110580664) is 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Cl)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
The InChIKey is SZGBQEYIDSKDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-2-7-15-12(17)10(11(14)13(15)18)8-3-5-9(6-4-8)16(19)20/h3-6H,2,7H2,1H3.
What are the key properties of 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione?
3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione has a molecular weight of 294.69 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110580664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).