(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one

C18H20N2O6 — CID 8941965

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-8-13(20(23)24)6-7-14(15)25-5/h6-8,12,19H,1-5H3/t12-/m0/s1
InChIKeyJSTLIGHXVBKWQD-LBPRGKRZSA-N
MW360.37 g/mol
LogP3.40
Rot. Bonds7

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one (PubChem CID 8941965) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
PubChem CID8941965
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-8-13(20(23)24)6-7-14(15)25-5/h6-8,12,19H,1-5H3/t12-/m0/s1
InChIKeyJSTLIGHXVBKWQD-LBPRGKRZSA-N
XLogP3.40
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 45353757
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 17392328
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7931851
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one (CID 8941965) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one is COc1ccc([N+](=O)[O-])cc1O[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The InChIKey is JSTLIGHXVBKWQD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-16(11(3)21)10(2)19-17(9)18(22)12(4)26-15-8-13(20(23)24)6-7-14(15)25-5/h6-8,12,19H,1-5H3/t12-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one has a molecular weight of 360.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one is sourced from PubChem (CID 8941965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).