4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile

C24H14Cl2N4O4 — CID 59846930

IUPAC4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
SMILES[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(C#N)c([N+](=O)[O-])c3)C2)ccc1Cl
InChIInChI=1S/C24H14Cl2N4O4/c1-28-20-4-2-3-19(26)24(20)34-22-9-14(6-8-18(22)25)16-10-23(31)29(13-16)17-7-5-15(12-27)21(11-17)30(32)33/h2-9,11,16H,10,13H2/t16-/m0/s1
InChIKeyGJMNUYMIHCFABY-INIZCTEOSA-N
MW493.31 g/mol
LogP6.64
Rot. Bonds5

About 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile

4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile (PubChem CID 59846930) has the molecular formula C24H14Cl2N4O4 and a molecular weight of 493.31 g/mol. Its IUPAC name is 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
PubChem CID59846930
Molecular FormulaC24H14Cl2N4O4
Molecular Weight493.31 g/mol
Exact Mass492.04
IUPAC Name4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile
SMILES[C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(C#N)c([N+](=O)[O-])c3)C2)ccc1Cl
InChIInChI=1S/C24H14Cl2N4O4/c1-28-20-4-2-3-19(26)24(20)34-22-9-14(6-8-18(22)25)16-10-23(31)29(13-16)17-7-5-15(12-27)21(11-17)30(32)33/h2-9,11,16H,10,13H2/t16-/m0/s1
InChIKeyGJMNUYMIHCFABY-INIZCTEOSA-N
XLogP6.64
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile (CID 59846930) is 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile is [C-]#[N+]c1cccc(Cl)c1Oc1cc([C@H]2CC(=O)N(c3ccc(C#N)c([N+](=O)[O-])c3)C2)ccc1Cl.
What is the InChIKey of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is GJMNUYMIHCFABY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H14Cl2N4O4/c1-28-20-4-2-3-19(26)24(20)34-22-9-14(6-8-18(22)25)16-10-23(31)29(13-16)17-7-5-15(12-27)21(11-17)30(32)33/h2-9,11,16H,10,13H2/t16-/m0/s1.
What are the key properties of 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile?
4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 493.31 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-[4-chloro-3-(2-chloro-6-isocyanophenoxy)phenyl]-2-oxopyrrolidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 59846930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).