2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

C12H11Cl2N3O4 — CID 107188968

IUPAC2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESO=C1CCC(CNC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)N1
InChIInChI=1S/C12H11Cl2N3O4/c13-9-4-7(17(20)21)3-8(11(9)14)12(19)15-5-6-1-2-10(18)16-6/h3-4,6H,1-2,5H2,(H,15,19)(H,16,18)
InChIKeyOECGKCVTVKPQPV-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.91
Rot. Bonds4

About 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide

2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (PubChem CID 107188968) has the molecular formula C12H11Cl2N3O4 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
PubChem CID107188968
Molecular FormulaC12H11Cl2N3O4
Molecular Weight332.14 g/mol
Exact Mass331.01
IUPAC Name2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
SMILESO=C1CCC(CNC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)N1
InChIInChI=1S/C12H11Cl2N3O4/c13-9-4-7(17(20)21)3-8(11(9)14)12(19)15-5-6-1-2-10(18)16-6/h3-4,6H,1-2,5H2,(H,15,19)(H,16,18)
InChIKeyOECGKCVTVKPQPV-UHFFFAOYSA-N
XLogP1.91
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.91
H-Bond Donors ≤ 52
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

2,3-dichloro-N-(morpholin-2-ylmethyl)-5-nitrobenzamide
CID 107192102
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
N-(azetidin-3-yl)-2,3-dichloro-5-nitrobenzamide
CID 107192016
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
2,3-dichloro-N-(2-ethyl-2-hydroxybutyl)-5-nitrobenzamide
CID 107189017
5-amino-2-chloro-N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 114045997
2,3-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-5-nitrobenzamide
CID 107191723
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106140061
2,3-dichloro-N-[3-(ethylamino)-3-oxopropyl]-5-nitrobenzamide
CID 107189376
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide (CID 107188968) is 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is O=C1CCC(CNC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)N1.
What is the InChIKey of 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
The InChIKey is OECGKCVTVKPQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O4/c13-9-4-7(17(20)21)3-8(11(9)14)12(19)15-5-6-1-2-10(18)16-6/h3-4,6H,1-2,5H2,(H,15,19)(H,16,18).
What are the key properties of 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide?
2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide has a molecular weight of 332.14 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 107188968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).