2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide

C19H18ClN3O5 — CID 16918405

IUPAC2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
SMILESCOc1ccc(N2CC(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O5/c1-28-15-5-2-13(3-6-15)22-11-12(8-18(22)24)10-21-19(25)16-9-14(23(26)27)4-7-17(16)20/h2-7,9,12H,8,10-11H2,1H3,(H,21,25)
InChIKeyRPIPTYBQKOMZIR-UHFFFAOYSA-N
MW403.82 g/mol
LogP3.04
Rot. Bonds6

About 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide

2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide (PubChem CID 16918405) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
PubChem CID16918405
Molecular FormulaC19H18ClN3O5
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
SMILESCOc1ccc(N2CC(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1
InChIInChI=1S/C19H18ClN3O5/c1-28-15-5-2-13(3-6-15)22-11-12(8-18(22)24)10-21-19(25)16-9-14(23(26)27)4-7-17(16)20/h2-7,9,12H,8,10-11H2,1H3,(H,21,25)
InChIKeyRPIPTYBQKOMZIR-UHFFFAOYSA-N
XLogP3.04
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918709
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 16918402
2-methoxy-N-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 40876673
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
[2-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methylcarbamoyl]phenyl] acetate
CID 16918481
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
5-chloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 16918708
3-nitro-N-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 16918248
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
3,5-dimethoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918985
4-butoxy-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918373

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide (CID 16918405) is 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide is COc1ccc(N2CC(CNC(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2=O)cc1.
What is the InChIKey of 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
The InChIKey is RPIPTYBQKOMZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-28-15-5-2-13(3-6-15)22-11-12(8-18(22)24)10-21-19(25)16-9-14(23(26)27)4-7-17(16)20/h2-7,9,12H,8,10-11H2,1H3,(H,21,25).
What are the key properties of 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide?
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide has a molecular weight of 403.82 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 16918405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).