3-(4-fluorophenyl)-2-nitro-2H-azirine

C8H5FN2O2 — CID 164670287

IUPAC3-(4-fluorophenyl)-2-nitro-2H-azirine
SMILESO=[N+]([O-])C1N=C1c1ccc(F)cc1
InChIInChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-8(10-7)11(12)13/h1-4,8H
InChIKeyFSCAMHPTLBCVHP-UHFFFAOYSA-N
MW180.14 g/mol
LogP1.23
Rot. Bonds2

About 3-(4-fluorophenyl)-2-nitro-2H-azirine

3-(4-fluorophenyl)-2-nitro-2H-azirine (PubChem CID 164670287) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-nitro-2H-azirine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-nitro-2H-azirine
PubChem CID164670287
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name3-(4-fluorophenyl)-2-nitro-2H-azirine
SMILESO=[N+]([O-])C1N=C1c1ccc(F)cc1
InChIInChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-8(10-7)11(12)13/h1-4,8H
InChIKeyFSCAMHPTLBCVHP-UHFFFAOYSA-N
XLogP1.23
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1E)-2-[(Z)-(2E)-but-2-enylidene(oxido)amino]-1-(4-fluorophenyl)propan-1-one oxime
CID 16278263
2-Nitro-1-phenylethanone oxime
CID 88820
(Z)-N-(2-Nitro-1-phenylethylidene)hydroxylamine
CID 9576056
3-(4-fluorophenyl)-2H-azirine
CID 11423625
Fluorodinitroethylbenzene
CID 129808469
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
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(E)-N-[1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]but-2-en-1-imine oxide
CID 5771407
(NE)-N-[1-(4-fluorophenyl)-2-nitroethylidene]hydroxylamine
CID 101846508
1-(4-fluorophenyl)-N-methoxy-2-nitrosopropan-1-imine
CID 54031066
5-chloro-7-(2-fluorophenyl)-2-methyl-3-(nitromethyl)-2H-1,4-diazepine
CID 54396057
1-(2,4-Difluorophenyl)-3-nitropropan-2-imine
CID 91163391
1-(2,4-difluorophenyl)-N-methoxy-2-nitrosopropan-1-imine
CID 91304374

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-nitro-2H-azirine?
The IUPAC name of 3-(4-fluorophenyl)-2-nitro-2H-azirine (CID 164670287) is 3-(4-fluorophenyl)-2-nitro-2H-azirine.
What is the SMILES notation for 3-(4-fluorophenyl)-2-nitro-2H-azirine?
The canonical SMILES for 3-(4-fluorophenyl)-2-nitro-2H-azirine is O=[N+]([O-])C1N=C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-nitro-2H-azirine?
The InChIKey is FSCAMHPTLBCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-6-3-1-5(2-4-6)7-8(10-7)11(12)13/h1-4,8H.
What are the key properties of 3-(4-fluorophenyl)-2-nitro-2H-azirine?
3-(4-fluorophenyl)-2-nitro-2H-azirine has a molecular weight of 180.14 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-nitro-2H-azirine is sourced from PubChem (CID 164670287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).