4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol

C18H24N2O3 — CID 154178146

IUPAC4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol
SMILESCCc1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCCCO)c1C
InChIInChI=1S/C18H24N2O3/c1-4-17-13(2)19(11-5-6-12-21)14(3)18(17)15-7-9-16(10-8-15)20(22)23/h7-10,21H,4-6,11-12H2,1-3H3
InChIKeyMAXVTCYBDPSVDF-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.02
Rot. Bonds7

About 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol

4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol (PubChem CID 154178146) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol
PubChem CID154178146
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol
SMILESCCc1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCCCO)c1C
InChIInChI=1S/C18H24N2O3/c1-4-17-13(2)19(11-5-6-12-21)14(3)18(17)15-7-9-16(10-8-15)20(22)23/h7-10,21H,4-6,11-12H2,1-3H3
InChIKeyMAXVTCYBDPSVDF-UHFFFAOYSA-N
XLogP4.02
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
ethanol;1-methyl-4-nitrobenzene
CID 91088173
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
CID 46894891
5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671989
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-ethyl-5-methyl-3-(4-nitrophenoxy)pyrazole-1-carboxamide
CID 90998952

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol?
The IUPAC name of 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol (CID 154178146) is 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol.
What is the SMILES notation for 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol?
The canonical SMILES for 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol is CCc1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCCCO)c1C.
What is the InChIKey of 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol?
The InChIKey is MAXVTCYBDPSVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-17-13(2)19(11-5-6-12-21)14(3)18(17)15-7-9-16(10-8-15)20(22)23/h7-10,21H,4-6,11-12H2,1-3H3.
What are the key properties of 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol?
4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol has a molecular weight of 316.40 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol is sourced from PubChem (CID 154178146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).