1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene

C10H11FN4O3 — CID 59154797

IUPAC1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
SMILESCO[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C10H11FN4O3/c1-18-10(9(6-11)13-14-12)7-2-4-8(5-3-7)15(16)17/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyDABARWYCLWKVBH-NXEZZACHSA-N
MW254.22 g/mol
LogP2.93
Rot. Bonds6

About 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene

1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene (PubChem CID 59154797) has the molecular formula C10H11FN4O3 and a molecular weight of 254.22 g/mol. Its IUPAC name is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
PubChem CID59154797
Molecular FormulaC10H11FN4O3
Molecular Weight254.22 g/mol
Exact Mass254.08
IUPAC Name1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
SMILESCO[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C10H11FN4O3/c1-18-10(9(6-11)13-14-12)7-2-4-8(5-3-7)15(16)17/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1
InChIKeyDABARWYCLWKVBH-NXEZZACHSA-N
XLogP2.93
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene?
The IUPAC name of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene (CID 59154797) is 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene is CO[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene?
The InChIKey is DABARWYCLWKVBH-NXEZZACHSA-N. The full InChI is InChI=1S/C10H11FN4O3/c1-18-10(9(6-11)13-14-12)7-2-4-8(5-3-7)15(16)17/h2-5,9-10H,6H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene?
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene has a molecular weight of 254.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene is sourced from PubChem (CID 59154797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).