(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one

C13H15N3O3 — CID 6372849

IUPAC(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESCN(C)/C=C1\CCN(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O3/c1-14(2)9-10-7-8-15(13(10)17)11-3-5-12(6-4-11)16(18)19/h3-6,9H,7-8H2,1-2H3/b10-9+
InChIKeyDMEHJAKXNVOKBN-MDZDMXLPSA-N
MW261.28 g/mol
LogP1.78
Rot. Bonds3

About (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one

(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one (PubChem CID 6372849) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
PubChem CID6372849
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESCN(C)/C=C1\CCN(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O3/c1-14(2)9-10-7-8-15(13(10)17)11-3-5-12(6-4-11)16(18)19/h3-6,9H,7-8H2,1-2H3/b10-9+
InChIKeyDMEHJAKXNVOKBN-MDZDMXLPSA-N
XLogP1.78
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one (CID 6372849) is (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one is CN(C)/C=C1\CCN(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is DMEHJAKXNVOKBN-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-14(2)9-10-7-8-15(13(10)17)11-3-5-12(6-4-11)16(18)19/h3-6,9H,7-8H2,1-2H3/b10-9+.
What are the key properties of (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one?
(3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 261.28 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(dimethylaminomethylidene)-1-(4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 6372849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).