4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile

C12H12N4O3 — CID 106256152

IUPAC4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
SMILESCN1CCC(Nc2ccc(C#N)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H12N4O3/c1-15-5-4-10(12(15)17)14-9-3-2-8(7-13)11(6-9)16(18)19/h2-3,6,10,14H,4-5H2,1H3
InChIKeyDLIHXJFAPBUFBT-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.11
Rot. Bonds3

About 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile

4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile (PubChem CID 106256152) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
PubChem CID106256152
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile
SMILESCN1CCC(Nc2ccc(C#N)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C12H12N4O3/c1-15-5-4-10(12(15)17)14-9-3-2-8(7-13)11(6-9)16(18)19/h2-3,6,10,14H,4-5H2,1H3
InChIKeyDLIHXJFAPBUFBT-UHFFFAOYSA-N
XLogP1.11
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.11
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-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-3-nitrobenzoic acid
CID 106257127
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
(3S)-3-(2-chloro-5-methyl-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 96566432
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
CID 106252196
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
3-amino-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-4-carbonitrile
CID 106252122
(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
CID 129369948

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile (CID 106256152) is 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile is CN1CCC(Nc2ccc(C#N)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile?
The InChIKey is DLIHXJFAPBUFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15-5-4-10(12(15)17)14-9-3-2-8(7-13)11(6-9)16(18)19/h2-3,6,10,14H,4-5H2,1H3.
What are the key properties of 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile?
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile has a molecular weight of 260.25 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 106256152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).