4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline

C13H13IN2O2S — CID 66065714

IUPAC4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
SMILESCC(Cc1cccs1)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13IN2O2S/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyJFWSKBLMJGZUCD-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.30
Rot. Bonds5

About 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline

4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline (PubChem CID 66065714) has the molecular formula C13H13IN2O2S and a molecular weight of 388.23 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
PubChem CID66065714
Molecular FormulaC13H13IN2O2S
Molecular Weight388.23 g/mol
Exact Mass387.97
IUPAC Name4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
SMILESCC(Cc1cccs1)Nc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13IN2O2S/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h2-6,8-9,15H,7H2,1H3
InChIKeyJFWSKBLMJGZUCD-UHFFFAOYSA-N
XLogP4.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.30
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

4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
2-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-3-amine
CID 112685164
4-methyl-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-2-amine
CID 79176131
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
3-fluoro-5-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 63292518
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
6-chloro-4-nitro-N-(1-thiophen-2-ylpropan-2-yl)pyridin-2-amine
CID 103888375
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline (CID 66065714) is 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline is CC(Cc1cccs1)Nc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
The InChIKey is JFWSKBLMJGZUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2S/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h2-6,8-9,15H,7H2,1H3.
What are the key properties of 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline?
4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline has a molecular weight of 388.23 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 66065714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).