1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione

C14H17N3O4 — CID 107351735

IUPAC1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCCCNc1c(CN2C(=O)CCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-2-8-15-14-10(4-3-5-11(14)17(20)21)9-16-12(18)6-7-13(16)19/h3-5,15H,2,6-9H2,1H3
InChIKeyUAISMYHHCWLEJK-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.07
Rot. Bonds6

About 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione

1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 107351735) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID107351735
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCCCNc1c(CN2C(=O)CCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-2-8-15-14-10(4-3-5-11(14)17(20)21)9-16-12(18)6-7-13(16)19/h3-5,15H,2,6-9H2,1H3
InChIKeyUAISMYHHCWLEJK-UHFFFAOYSA-N
XLogP2.07
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.07
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-(morpholin-4-ylmethyl)-6-nitro-N-propylaniline
CID 107350670
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-nitro-N-propylaniline
CID 107351738
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
1-[[3-nitro-2-(propylamino)phenyl]methyl]imidazole-2-carbonitrile
CID 107351992
ethyl 2-[[3-nitro-2-(propylamino)phenyl]methylsulfanyl]acetate
CID 107352650
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694

Frequently Asked Questions

What is the IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione (CID 107351735) is 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione is CCCNc1c(CN2C(=O)CCC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is UAISMYHHCWLEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-8-15-14-10(4-3-5-11(14)17(20)21)9-16-12(18)6-7-13(16)19/h3-5,15H,2,6-9H2,1H3.
What are the key properties of 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione?
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 291.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 107351735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).