4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one

C14H13N3O3 — CID 168700491

IUPAC4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2ccc([N+](=O)[O-])c3ccccc23)C1
InChIInChI=1S/C14H13N3O3/c15-9-7-14(18)16(8-9)12-5-6-13(17(19)20)11-4-2-1-3-10(11)12/h1-6,9H,7-8,15H2
InChIKeyKGNIXLHMZUGPKW-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.81
Rot. Bonds2

About 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one

4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 168700491) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
PubChem CID168700491
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
SMILESNC1CC(=O)N(c2ccc([N+](=O)[O-])c3ccccc23)C1
InChIInChI=1S/C14H13N3O3/c15-9-7-14(18)16(8-9)12-5-6-13(17(19)20)11-4-2-1-3-10(11)12/h1-6,9H,7-8,15H2
InChIKeyKGNIXLHMZUGPKW-UHFFFAOYSA-N
XLogP1.81
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019
4-amino-1-(2-nitrophenyl)pyrrolidin-2-one
CID 168700800
4-amino-1-(4-bromonaphthalen-1-yl)pyrrolidin-2-one
CID 113384546
4-amino-1-(2-fluoro-5-nitrophenyl)pyrrolidin-2-one
CID 43521187
(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 68542570
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533
1-(2-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671773
4-amino-1-(8-methoxyquinolin-5-yl)pyrrolidin-2-one
CID 168699530
4-amino-1-(2-chloroquinolin-4-yl)pyrrolidin-2-one
CID 168701052

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one (CID 168700491) is 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one is NC1CC(=O)N(c2ccc([N+](=O)[O-])c3ccccc23)C1.
What is the InChIKey of 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is KGNIXLHMZUGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-9-7-14(18)16(8-9)12-5-6-13(17(19)20)11-4-2-1-3-10(11)12/h1-6,9H,7-8,15H2.
What are the key properties of 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 271.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 168700491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).