4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

C12H15ClFN3O3 — CID 119550411

IUPAC4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(F)cc1[N+](=O)[O-])C1CCNC1.Cl
InChIInChI=1S/C12H14FN3O3.ClH/c1-15(9-4-5-14-7-9)12(17)10-3-2-8(13)6-11(10)16(18)19;/h2-3,6,9,14H,4-5,7H2,1H3;1H
InChIKeyBDMCBSDRMVXRSG-UHFFFAOYSA-N
MW303.72 g/mol
LogP1.59
Rot. Bonds3

About 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride

4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119550411) has the molecular formula C12H15ClFN3O3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119550411
Molecular FormulaC12H15ClFN3O3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCN(C(=O)c1ccc(F)cc1[N+](=O)[O-])C1CCNC1.Cl
InChIInChI=1S/C12H14FN3O3.ClH/c1-15(9-4-5-14-7-9)12(17)10-3-2-8(13)6-11(10)16(18)19;/h2-3,6,9,14H,4-5,7H2,1H3;1H
InChIKeyBDMCBSDRMVXRSG-UHFFFAOYSA-N
XLogP1.59
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 51.59
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

5-fluoro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443365
2,5-difluoro-N-methyl-3-nitro-N-piperidin-4-ylbenzamide
CID 107122608
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119553155
2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
2,3,4-trifluoro-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 79749564
5-(4-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide
CID 119554451
2-bromo-4-fluoro-N-methyl-N-piperidin-3-ylbenzamide
CID 63641753
4-chloro-2-nitro-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119530295
2,3-difluoro-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554382
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylpyridine-3-carboxamide
CID 119553240

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119550411) is 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is CN(C(=O)c1ccc(F)cc1[N+](=O)[O-])C1CCNC1.Cl.
What is the InChIKey of 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is BDMCBSDRMVXRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3.ClH/c1-15(9-4-5-14-7-9)12(17)10-3-2-8(13)6-11(10)16(18)19;/h2-3,6,9,14H,4-5,7H2,1H3;1H.
What are the key properties of 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride?
4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 303.72 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119550411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).