2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide

C14H18FN3O3 — CID 106027988

IUPAC2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC2CCCN2C)c1F
InChIInChI=1S/C14H18FN3O3/c1-9-6-11(18(20)21)7-12(13(9)15)14(19)16-8-10-4-3-5-17(10)2/h6-7,10H,3-5,8H2,1-2H3,(H,16,19)
InChIKeyOLCIPWFXHWBNQJ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.87
Rot. Bonds4

About 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide

2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide (PubChem CID 106027988) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
PubChem CID106027988
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)NCC2CCCN2C)c1F
InChIInChI=1S/C14H18FN3O3/c1-9-6-11(18(20)21)7-12(13(9)15)14(19)16-8-10-4-3-5-17(10)2/h6-7,10H,3-5,8H2,1-2H3,(H,16,19)
InChIKeyOLCIPWFXHWBNQJ-UHFFFAOYSA-N
XLogP1.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.87
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-fluoro-3-methyl-N-[(3-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107412478
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297364
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-fluoro-N-(2-hydroxycyclohexyl)-3-methyl-5-nitrobenzamide
CID 103297335
(2-fluoro-3-methyl-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 103297718
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The IUPAC name of 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide (CID 106027988) is 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide is Cc1cc([N+](=O)[O-])cc(C(=O)NCC2CCCN2C)c1F.
What is the InChIKey of 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
The InChIKey is OLCIPWFXHWBNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9-6-11(18(20)21)7-12(13(9)15)14(19)16-8-10-4-3-5-17(10)2/h6-7,10H,3-5,8H2,1-2H3,(H,16,19).
What are the key properties of 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide?
2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide has a molecular weight of 295.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 106027988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).