(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone

C16H20N2O3 — CID 159187654

IUPAC(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone
SMILESCC[C@@H]1CC(C)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-5-13-6-10(2)9-17(13)16(19)14-7-11(3)12(4)8-15(14)18(20)21/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyVRCYBKNNTLEPDB-CYBMUJFWSA-N
MW288.35 g/mol
LogP3.74
Rot. Bonds3

About (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone

(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone (PubChem CID 159187654) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone
PubChem CID159187654
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone
SMILESCC[C@@H]1CC(C)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-5-13-6-10(2)9-17(13)16(19)14-7-11(3)12(4)8-15(14)18(20)21/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyVRCYBKNNTLEPDB-CYBMUJFWSA-N
XLogP3.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
CID 89403367
(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
[1-[2-amino-4-[5-[5-amino-4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-5-methylbenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate;[1-[4-[5-[4-[2-ethyl-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methyl-2-nitrobenzoyl]-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-2-yl]methyl acetate
CID 159240156
(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
CID 162211130
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464
[4-[5-[4-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[2-(hydroxymethyl)-4-[(E)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]methanone
CID 88899169
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
(2-ethyl-5-methylpyrrolidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 83136633
5-methyl-2,4-dinitrobenzoate
CID 3671899
(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 115888735
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone?
The IUPAC name of (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone (CID 159187654) is (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone?
The canonical SMILES for (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone is CC[C@@H]1CC(C)=CN1C(=O)c1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone?
The InChIKey is VRCYBKNNTLEPDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-13-6-10(2)9-17(13)16(19)14-7-11(3)12(4)8-15(14)18(20)21/h7-9,13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone?
(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone has a molecular weight of 288.35 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 159187654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).