3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide

C13H15Cl2N3O3 — CID 106027973

IUPAC3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15Cl2N3O3/c1-17-4-2-3-9(17)7-16-13(19)8-5-10(14)12(15)11(6-8)18(20)21/h5-6,9H,2-4,7H2,1H3,(H,16,19)
InChIKeyWDGOMHCUCNQPFY-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.73
Rot. Bonds4

About 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide

3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide (PubChem CID 106027973) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
PubChem CID106027973
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15Cl2N3O3/c1-17-4-2-3-9(17)7-16-13(19)8-5-10(14)12(15)11(6-8)18(20)21/h5-6,9H,2-4,7H2,1H3,(H,16,19)
InChIKeyWDGOMHCUCNQPFY-UHFFFAOYSA-N
XLogP2.73
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.73
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

3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 113463738
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
3,4-dichloro-N-cyclopentyloxy-5-nitrobenzamide
CID 107856497
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
4-(chloromethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137648
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide (CID 106027973) is 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide is CN1CCCC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The InChIKey is WDGOMHCUCNQPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-17-4-2-3-9(17)7-16-13(19)8-5-10(14)12(15)11(6-8)18(20)21/h5-6,9H,2-4,7H2,1H3,(H,16,19).
What are the key properties of 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide has a molecular weight of 332.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 106027973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).