sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one

C10H8N2NaO4+ — CID 54611386

IUPACsodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one
SMILESO=C1NC(c2ccccc2)C([N+](=O)[O-])=C1O.[Na+]
InChIInChI=1S/C10H8N2O4.Na/c13-9-8(12(15)16)7(11-10(9)14)6-4-2-1-3-5-6;/h1-5,7,13H,(H,11,14);/q;+1
InChIKeyIFKRZGMCHCLMHM-UHFFFAOYSA-N
MW243.17 g/mol
LogP-2.09
Rot. Bonds2

About sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one

sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one (PubChem CID 54611386) has the molecular formula C10H8N2NaO4+ and a molecular weight of 243.17 g/mol. Its IUPAC name is sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Namesodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one
PubChem CID54611386
Molecular FormulaC10H8N2NaO4+
Molecular Weight243.17 g/mol
Exact Mass243.04
IUPAC Namesodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one
SMILESO=C1NC(c2ccccc2)C([N+](=O)[O-])=C1O.[Na+]
InChIInChI=1S/C10H8N2O4.Na/c13-9-8(12(15)16)7(11-10(9)14)6-4-2-1-3-5-6;/h1-5,7,13H,(H,11,14);/q;+1
InChIKeyIFKRZGMCHCLMHM-UHFFFAOYSA-N
XLogP-2.09
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.17
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-nitro-4,6-diphenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 555860
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
(5R)-4-methylidene-5-phenyl-3-propan-2-ylidenepyrrolidin-2-one
CID 94034826
5-phenyl-(411C)1,3-diazolidine-2,4-dione
CID 90678716
(4R)-5-benzoyl-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 701290
7-phenyl-1,4,6,7-tetrahydro-[1,3]thiazolo[5,4-d]pyrimidine-2,5-dione
CID 164888401
fluorobenzene;bis(nitric acid)
CID 88837609
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one?
The IUPAC name of sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one (CID 54611386) is sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one is O=C1NC(c2ccccc2)C([N+](=O)[O-])=C1O.[Na+].
What is the InChIKey of sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one?
The InChIKey is IFKRZGMCHCLMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4.Na/c13-9-8(12(15)16)7(11-10(9)14)6-4-2-1-3-5-6;/h1-5,7,13H,(H,11,14);/q;+1.
What are the key properties of sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one?
sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one has a molecular weight of 243.17 g/mol, XLogP of -2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-3-nitro-2-phenyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54611386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).