3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

C13H16FN3O3 — CID 106607775

IUPAC3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c1-16(8-11-3-2-4-15-11)13(18)9-5-10(14)7-12(6-9)17(19)20/h5-7,11,15H,2-4,8H2,1H3
InChIKeyQUDNWNUWGMIULW-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.56
Rot. Bonds4

About 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide

3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (PubChem CID 106607775) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
PubChem CID106607775
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
SMILESCN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16FN3O3/c1-16(8-11-3-2-4-15-11)13(18)9-5-10(14)7-12(6-9)17(19)20/h5-7,11,15H,2-4,8H2,1H3
InChIKeyQUDNWNUWGMIULW-UHFFFAOYSA-N
XLogP1.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.56
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

2,5-difluoro-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 107122710
3,4,5-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607828
2,4,6-trifluoro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607688
3,5-dichloro-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607655
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
N-methyl-4-nitro-1-propyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 106607667
3,5-dihydroxy-N-methyl-N-(piperidin-2-ylmethyl)benzamide
CID 107705334
N-ethyl-3-fluoro-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641770
3-fluoro-N-methyl-5-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454706
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971787
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607911
N,6-dimethyl-N-(pyrrolidin-2-ylmethyl)pyridine-3-carboxamide
CID 106607470

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The IUPAC name of 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide (CID 106607775) is 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The canonical SMILES for 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is CN(CC1CCCN1)C(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
The InChIKey is QUDNWNUWGMIULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-16(8-11-3-2-4-15-11)13(18)9-5-10(14)7-12(6-9)17(19)20/h5-7,11,15H,2-4,8H2,1H3.
What are the key properties of 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide?
3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide has a molecular weight of 281.29 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide is sourced from PubChem (CID 106607775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).