(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H15FN4O3 — CID 107122860

IUPAC(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3H,4-7,14H2,1H3
InChIKeyAUFFYFJJWOUYQJ-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.70
Rot. Bonds2

About (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 107122860) has the molecular formula C12H15FN4O3 and a molecular weight of 282.27 g/mol. Its IUPAC name is (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID107122860
Molecular FormulaC12H15FN4O3
Molecular Weight282.27 g/mol
Exact Mass282.11
IUPAC Name(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3H,4-7,14H2,1H3
InChIKeyAUFFYFJJWOUYQJ-UHFFFAOYSA-N
XLogP0.70
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 107123197
(2-amino-6-fluoro-3-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 107123084
(3-amino-2,6-difluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 79767871
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(2-amino-6-fluoro-3-nitrophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107123072
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62238122

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 107122860) is (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2c(F)ccc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AUFFYFJJWOUYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3/c1-15-4-6-16(7-5-15)12(18)10-8(13)2-3-9(11(10)14)17(19)20/h2-3H,4-7,14H2,1H3.
What are the key properties of (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 282.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 107122860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).