N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide

C12H14FN3O3 — CID 107335130

IUPACN-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)CCNC1
InChIInChI=1S/C12H14FN3O3/c1-12(2-3-14-7-12)11(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-6,14H,2-3,7H2,1H3,(H,15,17)
InChIKeyOPAKUQMRDVZCQG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.67
Rot. Bonds3

About N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide

N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 107335130) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID107335130
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC NameN-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)CCNC1
InChIInChI=1S/C12H14FN3O3/c1-12(2-3-14-7-12)11(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-6,14H,2-3,7H2,1H3,(H,15,17)
InChIKeyOPAKUQMRDVZCQG-UHFFFAOYSA-N
XLogP1.67
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide (CID 107335130) is N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide is CC1(C(=O)Nc2cc(F)cc([N+](=O)[O-])c2)CCNC1.
What is the InChIKey of N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is OPAKUQMRDVZCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-12(2-3-14-7-12)11(17)15-9-4-8(13)5-10(6-9)16(18)19/h4-6,14H,2-3,7H2,1H3,(H,15,17).
What are the key properties of N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide?
N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 267.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-nitrophenyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 107335130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).