N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline

C13H13IN2O3 — CID 104757417

IUPACN-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(I)o1
InChIInChI=1S/C13H13IN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyFZBXIYVFDVAWTC-UHFFFAOYSA-N
MW372.16 g/mol
LogP4.02
Rot. Bonds4

About N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline

N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (PubChem CID 104757417) has the molecular formula C13H13IN2O3 and a molecular weight of 372.16 g/mol. Its IUPAC name is N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
PubChem CID104757417
Molecular FormulaC13H13IN2O3
Molecular Weight372.16 g/mol
Exact Mass372.00
IUPAC NameN-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(I)o1
InChIInChI=1S/C13H13IN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3
InChIKeyFZBXIYVFDVAWTC-UHFFFAOYSA-N
XLogP4.02
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(5-bromofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757461
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
2,4-dimethyl-5-nitro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 113449722
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-3-nitroaniline
CID 43785700
N-[(5-chlorothiophen-2-yl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757620
N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
5-[(5-chloro-2-methyl-4-nitroanilino)methyl]furan-2-carboxylic acid
CID 115555454
5-(aminomethyl)-N-(2,4-dimethyl-5-nitrophenyl)furan-2-carboxamide
CID 104757744
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The IUPAC name of N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline (CID 104757417) is N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline.
What is the SMILES notation for N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The canonical SMILES for N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1ccc(I)o1.
What is the InChIKey of N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
The InChIKey is FZBXIYVFDVAWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O3/c1-8-5-9(2)12(16(17)18)6-11(8)15-7-10-3-4-13(14)19-10/h3-6,15H,7H2,1-2H3.
What are the key properties of N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline?
N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline has a molecular weight of 372.16 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodofuran-2-yl)methyl]-2,4-dimethyl-5-nitroaniline is sourced from PubChem (CID 104757417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).