(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone

C12H14FN3O3 — CID 60875443

IUPAC(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14FN3O3/c1-14-4-6-15(7-5-14)12(17)10-8-9(13)2-3-11(10)16(18)19/h2-3,8H,4-7H2,1H3
InChIKeySZDWVCREBUEZON-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.12
Rot. Bonds2

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

(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 60875443) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
PubChem CID60875443
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14FN3O3/c1-14-4-6-15(7-5-14)12(17)10-8-9(13)2-3-11(10)16(18)19/h2-3,8H,4-7H2,1H3
InChIKeySZDWVCREBUEZON-UHFFFAOYSA-N
XLogP1.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
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-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
5-fluoro-N-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 83014030
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 62238122
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone (CID 60875443) is (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(F)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SZDWVCREBUEZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-14-4-6-15(7-5-14)12(17)10-8-9(13)2-3-11(10)16(18)19/h2-3,8H,4-7H2,1H3.
What are the key properties of (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone?
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 267.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 60875443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).