4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile

C17H14N4O3 — CID 133478289

IUPAC4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C17H14N4O3/c18-11-12-3-8-16(21(23)24)15(10-12)19-13-4-6-14(7-5-13)20-9-1-2-17(20)22/h3-8,10,19H,1-2,9H2
InChIKeyARSLMZIIPOBWRY-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.34
Rot. Bonds4

About 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile

4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile (PubChem CID 133478289) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
PubChem CID133478289
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C17H14N4O3/c18-11-12-3-8-16(21(23)24)15(10-12)19-13-4-6-14(7-5-13)20-9-1-2-17(20)22/h3-8,10,19H,1-2,9H2
InChIKeyARSLMZIIPOBWRY-UHFFFAOYSA-N
XLogP3.34
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]benzonitrile
CID 26437129
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
1-(4-nitrophenyl)azepan-2-one
CID 58962770
(2R)-N-(2-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 8967638
4-(5-cyclobutyl-2-oxo-1,5-diazocan-1-yl)-3-nitrobenzonitrile
CID 59442877
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
3-[(1-methylcyclobutyl)amino]-4-nitrobenzonitrile
CID 113485627
N-(4-methyl-3-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36662997
3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
CID 104858232

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile?
The IUPAC name of 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile (CID 133478289) is 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile.
What is the SMILES notation for 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile?
The canonical SMILES for 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile?
The InChIKey is ARSLMZIIPOBWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c18-11-12-3-8-16(21(23)24)15(10-12)19-13-4-6-14(7-5-13)20-9-1-2-17(20)22/h3-8,10,19H,1-2,9H2.
What are the key properties of 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile?
4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile has a molecular weight of 322.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile is sourced from PubChem (CID 133478289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).