2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline

C10H8IN3O3 — CID 106419092

IUPAC2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccno2)c(I)c1
InChIInChI=1S/C10H8IN3O3/c11-9-5-7(14(15)16)1-2-10(9)12-6-8-3-4-13-17-8/h1-5,12H,6H2
InChIKeyDXSQYEQQJPGBSW-UHFFFAOYSA-N
MW345.10 g/mol
LogP2.80
Rot. Bonds4

About 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline

2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline (PubChem CID 106419092) has the molecular formula C10H8IN3O3 and a molecular weight of 345.10 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
PubChem CID106419092
Molecular FormulaC10H8IN3O3
Molecular Weight345.10 g/mol
Exact Mass344.96
IUPAC Name2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2ccno2)c(I)c1
InChIInChI=1S/C10H8IN3O3/c11-9-5-7(14(15)16)1-2-10(9)12-6-8-3-4-13-17-8/h1-5,12H,6H2
InChIKeyDXSQYEQQJPGBSW-UHFFFAOYSA-N
XLogP2.80
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.10
LogP ≤ 52.80
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

2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
CID 114956668
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
1,1,1-trifluoro-3-(2-iodo-4-nitroanilino)propan-2-ol
CID 114093681
N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
CID 60889775
2-bromo-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415796
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The IUPAC name of 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline (CID 106419092) is 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The canonical SMILES for 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2ccno2)c(I)c1.
What is the InChIKey of 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The InChIKey is DXSQYEQQJPGBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3O3/c11-9-5-7(14(15)16)1-2-10(9)12-6-8-3-4-13-17-8/h1-5,12H,6H2.
What are the key properties of 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline has a molecular weight of 345.10 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline is sourced from PubChem (CID 106419092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).