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

C12H12IN3O3 — CID 47357957

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)oc1C
InChIInChI=1S/C12H12IN3O3/c1-7-8(2)19-12(15-7)6-14-9-3-4-11(16(17)18)10(13)5-9/h3-5,14H,6H2,1-2H3
InChIKeyGXGWUFQTWQTGFS-UHFFFAOYSA-N
MW373.15 g/mol
LogP3.42
Rot. Bonds4

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline (PubChem CID 47357957) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
PubChem CID47357957
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)oc1C
InChIInChI=1S/C12H12IN3O3/c1-7-8(2)19-12(15-7)6-14-9-3-4-11(16(17)18)10(13)5-9/h3-5,14H,6H2,1-2H3
InChIKeyGXGWUFQTWQTGFS-UHFFFAOYSA-N
XLogP3.42
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 53.42
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

3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 106379036
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 106378825
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 106372537
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(3-fluoro-4-nitrophenyl)methanamine
CID 106372979
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
CID 54955535

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline (CID 47357957) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])c(I)c2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline?
The InChIKey is GXGWUFQTWQTGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c1-7-8(2)19-12(15-7)6-14-9-3-4-11(16(17)18)10(13)5-9/h3-5,14H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline has a molecular weight of 373.15 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline is sourced from PubChem (CID 47357957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).