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

C14H11ClN2O3 — CID 168689019

IUPAC4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H11ClN2O3/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,7-8H2
InChIKeyZFPWMFMNWIFFGA-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.09
Rot. Bonds2

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

4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one (PubChem CID 168689019) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
PubChem CID168689019
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H11ClN2O3/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,7-8H2
InChIKeyZFPWMFMNWIFFGA-UHFFFAOYSA-N
XLogP3.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168700491
4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
2-(4-chloro-2-oxopyrrolidin-1-yl)-5-nitrobenzonitrile
CID 168689374
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
CID 168688998
4-chloro-1-(6-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-one
CID 168688188
4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
(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
4-chloro-1-(2-methylsulfanylphenyl)pyrrolidin-2-one
CID 168687946
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-chloro-1-(2-ethylphenyl)pyrrolidin-2-one
CID 168687542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one (CID 168689019) is 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one is O=C1CC(Cl)CN1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
The InChIKey is ZFPWMFMNWIFFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/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,7-8H2.
What are the key properties of 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one?
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one has a molecular weight of 290.71 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 168689019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).