[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

C28H24BrN2O3P — CID 10602672

IUPAC[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C28H24N2O3P.BrH/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1
InChIKeyMLYSHXBRKDCIDM-UHFFFAOYSA-M
MW547.39 g/mol
LogP1.70
Rot. Bonds6

About [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (PubChem CID 10602672) has the molecular formula C28H24BrN2O3P and a molecular weight of 547.39 g/mol. Its IUPAC name is [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
PubChem CID10602672
Molecular FormulaC28H24BrN2O3P
Molecular Weight547.39 g/mol
Exact Mass546.07
IUPAC Name[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
SMILESO=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C28H24N2O3P.BrH/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1
InChIKeyMLYSHXBRKDCIDM-UHFFFAOYSA-M
XLogP1.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.39
LogP ≤ 51.70
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium
CID 10602673
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(3-nitrophenyl)pyrrolidin-2-one;hydrochloride
CID 120775546
1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 56785019
(3R)-1-(3-nitrophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)pyrrolidin-2-one
CID 95187819
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
(3S)-3-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)pyrrolidin-2-one
CID 95187827
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The IUPAC name of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide (CID 10602672) is [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide.
What is the SMILES notation for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The canonical SMILES for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)CCN1c1cccc([N+](=O)[O-])c1.[Br-].
What is the InChIKey of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
The InChIKey is MLYSHXBRKDCIDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24N2O3P.BrH/c31-28-27(19-20-29(28)22-11-10-12-23(21-22)30(32)33)34(24-13-4-1-5-14-24,25-15-6-2-7-16-25)26-17-8-3-9-18-26;/h1-18,21,27H,19-20H2;1H/q+1;/p-1.
What are the key properties of [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide?
[1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide has a molecular weight of 547.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrophenyl)-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide is sourced from PubChem (CID 10602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).