1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole

C11H12N2O3 — CID 175593834

IUPAC1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
SMILESCOc1cc(N2CC=CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-16-11-8-9(12-6-2-3-7-12)4-5-10(11)13(14)15/h2-5,8H,6-7H2,1H3
InChIKeyNCFXGFABTLLYOB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.98
Rot. Bonds3

About 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole

1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole (PubChem CID 175593834) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
PubChem CID175593834
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
SMILESCOc1cc(N2CC=CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-16-11-8-9(12-6-2-3-7-12)4-5-10(11)13(14)15/h2-5,8H,6-7H2,1H3
InChIKeyNCFXGFABTLLYOB-UHFFFAOYSA-N
XLogP1.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63672424
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
1-(3-methoxy-4-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 63670396

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole (CID 175593834) is 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole is COc1cc(N2CC=CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole?
The InChIKey is NCFXGFABTLLYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-16-11-8-9(12-6-2-3-7-12)4-5-10(11)13(14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole?
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole has a molecular weight of 220.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole is sourced from PubChem (CID 175593834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).