N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline

C12H10ClIN2O2S — CID 106038476

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(Cl)s2)cc1I
InChIInChI=1S/C12H10ClIN2O2S/c13-12-4-2-9(19-12)5-6-15-8-1-3-11(16(17)18)10(14)7-8/h1-4,7,15H,5-6H2
InChIKeyNHRDRUNAVOMKOJ-UHFFFAOYSA-N
MW408.65 g/mol
LogP4.57
Rot. Bonds5

About N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline

N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline (PubChem CID 106038476) has the molecular formula C12H10ClIN2O2S and a molecular weight of 408.65 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline
PubChem CID106038476
Molecular FormulaC12H10ClIN2O2S
Molecular Weight408.65 g/mol
Exact Mass407.92
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccc(Cl)s2)cc1I
InChIInChI=1S/C12H10ClIN2O2S/c13-12-4-2-9(19-12)5-6-15-8-1-3-11(16(17)18)10(14)7-8/h1-4,7,15H,5-6H2
InChIKeyNHRDRUNAVOMKOJ-UHFFFAOYSA-N
XLogP4.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 54.57
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-N-[2-(5-chlorothiophen-2-yl)ethyl]benzene-1,2,4-triamine
CID 106037251
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethoxy-5-nitroaniline
CID 106048903
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
6-[2-(5-chlorothiophen-2-yl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 106048793
4-[2-(5-chlorothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106048712
5-[2-(5-chlorothiophen-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 106034929
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103800075
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 106042487
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-iodo-4-nitroaniline
CID 112748888

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline (CID 106038476) is N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline is O=[N+]([O-])c1ccc(NCCc2ccc(Cl)s2)cc1I.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline?
The InChIKey is NHRDRUNAVOMKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN2O2S/c13-12-4-2-9(19-12)5-6-15-8-1-3-11(16(17)18)10(14)7-8/h1-4,7,15H,5-6H2.
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline?
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline has a molecular weight of 408.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-3-iodo-4-nitroaniline is sourced from PubChem (CID 106038476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).