2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide

C20H27N3O3 — CID 3346252

IUPAC2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
SMILESCCCCCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-9-14(2)22-15(3)18(20(21)24)13-19(22)16-10-8-11-17(12-16)23(25)26/h8,10-14H,4-7,9H2,1-3H3,(H2,21,24)
InChIKeyALPJCIJDGKGTIA-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.00
Rot. Bonds9

About 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide

2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide (PubChem CID 3346252) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
PubChem CID3346252
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
SMILESCCCCCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C
InChIInChI=1S/C20H27N3O3/c1-4-5-6-7-9-14(2)22-15(3)18(20(21)24)13-19(22)16-10-8-11-17(12-16)23(25)26/h8,10-14H,4-7,9H2,1-3H3,(H2,21,24)
InChIKeyALPJCIJDGKGTIA-UHFFFAOYSA-N
XLogP5.00
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.00
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

1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799832
1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799937
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
5-(3-cyanophenyl)-2-methyl-1-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 3807484
2-methyl-5-phenyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3723866
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
4-fluoro-N-(3-nitrophenyl)pentadecanamide
CID 19880084
2-(3-nitrophenyl)heptanoic acid
CID 22640684
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide (CID 3346252) is 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide is CCCCCCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C.
What is the InChIKey of 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide?
The InChIKey is ALPJCIJDGKGTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-4-5-6-7-9-14(2)22-15(3)18(20(21)24)13-19(22)16-10-8-11-17(12-16)23(25)26/h8,10-14H,4-7,9H2,1-3H3,(H2,21,24).
What are the key properties of 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide?
2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3346252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).