2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

C13H16ClN3O3 — CID 106607682

IUPAC2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-16(8-9-4-3-7-15-9)13(18)12-10(14)5-2-6-11(12)17(19)20/h2,5-6,9,15H,3-4,7-8H2,1H3
InChIKeyXPCNQGSUBZHNIT-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.07
Rot. Bonds4

About 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 106607682) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID106607682
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c1-16(8-9-4-3-7-15-9)13(18)12-10(14)5-2-6-11(12)17(19)20/h2,5-6,9,15H,3-4,7-8H2,1H3
InChIKeyXPCNQGSUBZHNIT-UHFFFAOYSA-N
XLogP2.07
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.07
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-chloro-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107098400
N-[(2-chloro-6-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599891
3,5-dichloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607655
2,6-dichloro-N-(piperidin-2-ylmethyl)-N-propan-2-ylbenzamide
CID 106626462
3-[(2-chloro-6-nitrobenzoyl)-methylamino]propanoic acid
CID 55260612
2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
2,6-dichloro-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106611526
2-chloro-N-(2-chloroethyl)-N-cyclopropyl-6-nitrobenzamide
CID 63658270
2-bromo-6-fluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607384
2-chloro-N-(5-hydroxypentyl)-N-methyl-6-nitrobenzamide
CID 107202351
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
5-bromo-2-chloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607717

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 106607682) is 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is CN(CC1CCCN1)C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is XPCNQGSUBZHNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-16(8-9-4-3-7-15-9)13(18)12-10(14)5-2-6-11(12)17(19)20/h2,5-6,9,15H,3-4,7-8H2,1H3.
What are the key properties of 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 297.74 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 106607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).