2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole

C18H16N2O2S — CID 682767

IUPAC2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
SMILESCc1ccc(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13-3-4-14(2)19(13)15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)20(21)22/h3-12H,1-2H3
InChIKeyHUQJANNJQJBHAP-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.15
Rot. Bonds4

About 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole

2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole (PubChem CID 682767) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
PubChem CID682767
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole
SMILESCc1ccc(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13-3-4-14(2)19(13)15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)20(21)22/h3-12H,1-2H3
InChIKeyHUQJANNJQJBHAP-UHFFFAOYSA-N
XLogP5.15
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409069
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
3,4-dimethyl-1-(4-nitrophenyl)pyrrole
CID 794697
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole?
The IUPAC name of 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole (CID 682767) is 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole?
The canonical SMILES for 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole is Cc1ccc(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole?
The InChIKey is HUQJANNJQJBHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-13-3-4-14(2)19(13)15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)20(21)22/h3-12H,1-2H3.
What are the key properties of 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole?
2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole has a molecular weight of 324.41 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrole is sourced from PubChem (CID 682767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).