1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C14H16N4O3 — CID 106318429

IUPAC1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C#N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N4O3/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-15)12(7-11)18(20)21/h3-4,7H,5-6,9H2,1-2H3,(H,16,19)
InChIKeyUCPNWLWQRJCOQF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.43
Rot. Bonds3

About 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106318429) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106318429
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2ccc(C#N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N4O3/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-15)12(7-11)18(20)21/h3-4,7H,5-6,9H2,1-2H3,(H,16,19)
InChIKeyUCPNWLWQRJCOQF-UHFFFAOYSA-N
XLogP1.43
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.43
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

1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
1-(6-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150514
N,3-dimethyl-1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidine-3-carboxamide
CID 106322383
1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
4-(4-hydroxy-3-methylpiperidin-1-yl)-2-nitrobenzonitrile
CID 114678522
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
1-(2-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318434
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
1-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319048
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106318429) is 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2ccc(C#N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is UCPNWLWQRJCOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(13(19)16-2)5-6-17(9-14)11-4-3-10(8-15)12(7-11)18(20)21/h3-4,7H,5-6,9H2,1-2H3,(H,16,19).
What are the key properties of 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 288.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106318429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).