5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline

C11H9FIN3O3 — CID 66099465

IUPAC5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(F)c(I)cc2[N+](=O)[O-])on1
InChIInChI=1S/C11H9FIN3O3/c1-6-2-7(19-15-6)5-14-10-3-8(12)9(13)4-11(10)16(17)18/h2-4,14H,5H2,1H3
InChIKeyZQQYSEJTRUSHGA-UHFFFAOYSA-N
MW377.11 g/mol
LogP3.25
Rot. Bonds4

About 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline

5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline (PubChem CID 66099465) has the molecular formula C11H9FIN3O3 and a molecular weight of 377.11 g/mol. Its IUPAC name is 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
PubChem CID66099465
Molecular FormulaC11H9FIN3O3
Molecular Weight377.11 g/mol
Exact Mass376.97
IUPAC Name5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(F)c(I)cc2[N+](=O)[O-])on1
InChIInChI=1S/C11H9FIN3O3/c1-6-2-7(19-15-6)5-14-10-3-8(12)9(13)4-11(10)16(17)18/h2-4,14H,5H2,1H3
InChIKeyZQQYSEJTRUSHGA-UHFFFAOYSA-N
XLogP3.25
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.11
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
2-fluoro-5-methoxy-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 103883309
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101636
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline (CID 66099465) is 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline is Cc1cc(CNc2cc(F)c(I)cc2[N+](=O)[O-])on1.
What is the InChIKey of 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is ZQQYSEJTRUSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FIN3O3/c1-6-2-7(19-15-6)5-14-10-3-8(12)9(13)4-11(10)16(17)18/h2-4,14H,5H2,1H3.
What are the key properties of 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline?
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 377.11 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).