2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile

C17H13ClN4O3 — CID 133338522

IUPAC2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H13ClN4O3/c18-12-2-1-3-13(9-12)21-7-6-16(17(21)23)20-15-5-4-14(22(24)25)8-11(15)10-19/h1-5,8-9,16,20H,6-7H2
InChIKeyCKQXJUHQCSQZEQ-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.34
Rot. Bonds4

About 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile

2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile (PubChem CID 133338522) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile
PubChem CID133338522
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC1CCN(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C17H13ClN4O3/c18-12-2-1-3-13(9-12)21-7-6-16(17(21)23)20-15-5-4-14(22(24)25)8-11(15)10-19/h1-5,8-9,16,20H,6-7H2
InChIKeyCKQXJUHQCSQZEQ-UHFFFAOYSA-N
XLogP3.34
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
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-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 133338488
N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-4-nitro-1H-pyrrole-2-carboxamide
CID 75494677
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
CID 111824444
3-(4-acetyl-2-nitroanilino)-1-phenylpyrrolidin-2-one
CID 133296511
1-(3-chlorophenyl)-3-(2-methyl-5-nitroanilino)pyrrolidine-2,5-dione
CID 4023725
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
5-[[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 97011173
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
1-(3-chlorophenyl)-3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
CID 133338455
4-[[1-(3,4-dichlorophenyl)-2-oxopyrrolidin-3-yl]amino]-N-methyl-3-nitrobenzamide
CID 133439015

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile (CID 133338522) is 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NC1CCN(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile?
The InChIKey is CKQXJUHQCSQZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-12-2-1-3-13(9-12)21-7-6-16(17(21)23)20-15-5-4-14(22(24)25)8-11(15)10-19/h1-5,8-9,16,20H,6-7H2.
What are the key properties of 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile?
2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile has a molecular weight of 356.77 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 2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]-5-nitrobenzonitrile is sourced from PubChem (CID 133338522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).