(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone

C12H14FN3O3 — CID 62152121

IUPAC(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O3/c1-7-3-2-4-15(7)12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,2-4,14H2,1H3
InChIKeyNLONHUVDHKSRCO-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.94
Rot. Bonds2

About (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone

(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 62152121) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
PubChem CID62152121
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FN3O3/c1-7-3-2-4-15(7)12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,2-4,14H2,1H3
InChIKeyNLONHUVDHKSRCO-UHFFFAOYSA-N
XLogP1.94
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(5-amino-4-fluoro-2-nitrophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159896
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
(5-amino-4-fluoro-2-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62153182
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(4,5-difluoro-2-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115316286
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277
5-amino-N-cyclohexyl-4-fluoro-N-methyl-2-nitrobenzamide
CID 62156412
4-(5-amino-4-fluoro-2-nitrobenzoyl)piperazine-2,6-dione
CID 66061269

Frequently Asked Questions

What is the IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone (CID 62152121) is (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is NLONHUVDHKSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-7-3-2-4-15(7)12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,2-4,14H2,1H3.
What are the key properties of (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone?
(5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone has a molecular weight of 267.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-fluoro-2-nitrophenyl)-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62152121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).