1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one

C12H8ClIN2O3 — CID 168502029

IUPAC1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H8ClIN2O3/c1-2-7-3-12(17)15(6-7)10-4-8(13)9(14)5-11(10)16(18)19/h1,4-5,7H,3,6H2
InChIKeyBZTJWLPDTBDCOK-UHFFFAOYSA-N
MW390.56 g/mol
LogP2.84
Rot. Bonds2

About 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one

1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502029) has the molecular formula C12H8ClIN2O3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502029
Molecular FormulaC12H8ClIN2O3
Molecular Weight390.56 g/mol
Exact Mass389.93
IUPAC Name1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H8ClIN2O3/c1-2-7-3-12(17)15(6-7)10-4-8(13)9(14)5-11(10)16(18)19/h1,4-5,7H,3,6H2
InChIKeyBZTJWLPDTBDCOK-UHFFFAOYSA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706427
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502036
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168502029) is 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is BZTJWLPDTBDCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClIN2O3/c1-2-7-3-12(17)15(6-7)10-4-8(13)9(14)5-11(10)16(18)19/h1,4-5,7H,3,6H2.
What are the key properties of 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 390.56 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).