2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide

C12H11Cl2N3O4 — CID 106253666

IUPAC2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1=O
InChIInChI=1S/C12H11Cl2N3O4/c1-16-3-2-9(12(16)19)15-11(18)7-4-6(17(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,18)
InChIKeyKBZMDRIVWJOMJI-UHFFFAOYSA-N
MW332.14 g/mol
LogP1.86
Rot. Bonds3

About 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide

2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide (PubChem CID 106253666) has the molecular formula C12H11Cl2N3O4 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide
PubChem CID106253666
Molecular FormulaC12H11Cl2N3O4
Molecular Weight332.14 g/mol
Exact Mass331.01
IUPAC Name2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide
SMILESCN1CCC(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1=O
InChIInChI=1S/C12H11Cl2N3O4/c1-16-3-2-9(12(16)19)15-11(18)7-4-6(17(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,18)
InChIKeyKBZMDRIVWJOMJI-UHFFFAOYSA-N
XLogP1.86
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

N-(azetidin-3-yl)-2,3-dichloro-5-nitrobenzamide
CID 107192016
4-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113266759
2,3-dichloro-5-nitro-N-piperidin-1-ylbenzamide
CID 107189307
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
CID 53384979
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
2-amino-3-chloro-N-cyclobutyl-5-nitrobenzamide
CID 107200431
2,3-dichloro-5-nitro-N-[(5-oxopyrrolidin-2-yl)methyl]benzamide
CID 107188968
2-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 113251113
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide?
The IUPAC name of 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide (CID 106253666) is 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide is CN1CCC(NC(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)C1=O.
What is the InChIKey of 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide?
The InChIKey is KBZMDRIVWJOMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O4/c1-16-3-2-9(12(16)19)15-11(18)7-4-6(17(20)21)5-8(13)10(7)14/h4-5,9H,2-3H2,1H3,(H,15,18).
What are the key properties of 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide?
2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide has a molecular weight of 332.14 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-(1-methyl-2-oxopyrrolidin-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 106253666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).