1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene

C9H6F2N4O2 — CID 169462362

IUPAC1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene
SMILES[N-]=[N+]=NCC=Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F2N4O2/c10-7-4-6(2-1-3-13-14-12)9(15(16)17)8(11)5-7/h1-2,4-5H,3H2
InChIKeyOECDZVLEVXJCIR-UHFFFAOYSA-N
MW240.17 g/mol
LogP3.20
Rot. Bonds4

About 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene

1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene (PubChem CID 169462362) has the molecular formula C9H6F2N4O2 and a molecular weight of 240.17 g/mol. Its IUPAC name is 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene
PubChem CID169462362
Molecular FormulaC9H6F2N4O2
Molecular Weight240.17 g/mol
Exact Mass240.05
IUPAC Name1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene
SMILES[N-]=[N+]=NCC=Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H6F2N4O2/c10-7-4-6(2-1-3-13-14-12)9(15(16)17)8(11)5-7/h1-2,4-5H,3H2
InChIKeyOECDZVLEVXJCIR-UHFFFAOYSA-N
XLogP3.20
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
CID 169464151
2-(3-azidoprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169462122
5-(3-azidoprop-1-enyl)-4-methyl-3-nitro-1H-pyridin-2-one
CID 169462319
2-(3-azidoprop-1-enyl)-4-methyl-6-nitroaniline
CID 169462309
2-(3-azidoprop-1-enyl)-6-methyl-4-nitroaniline
CID 169462307
3-(3-azidoprop-1-enyl)-5-nitropyridin-2-amine
CID 169462185
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
3-(3-azidoprop-1-enyl)-4-fluoroaniline
CID 169461451
1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
CID 169462596
1-(3-azidoprop-1-enyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 169462199
5-(3-azidoprop-1-enyl)-3-nitropyridin-2-amine
CID 169462186

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene?
The IUPAC name of 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene (CID 169462362) is 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene.
What is the SMILES notation for 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene?
The canonical SMILES for 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene is [N-]=[N+]=NCC=Cc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene?
The InChIKey is OECDZVLEVXJCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O2/c10-7-4-6(2-1-3-13-14-12)9(15(16)17)8(11)5-7/h1-2,4-5H,3H2.
What are the key properties of 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene?
1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene has a molecular weight of 240.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-enyl)-3,5-difluoro-2-nitrobenzene is sourced from PubChem (CID 169462362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).