3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline

C10H13IN2O3S — CID 103846785

IUPAC3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(I)c1)S(C)=O
InChIInChI=1S/C10H13IN2O3S/c1-7(17(2)16)6-12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyDAJOKBVXXBHAJL-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.38
Rot. Bonds5

About 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline

3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline (PubChem CID 103846785) has the molecular formula C10H13IN2O3S and a molecular weight of 368.20 g/mol. Its IUPAC name is 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
PubChem CID103846785
Molecular FormulaC10H13IN2O3S
Molecular Weight368.20 g/mol
Exact Mass367.97
IUPAC Name3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])c(I)c1)S(C)=O
InChIInChI=1S/C10H13IN2O3S/c1-7(17(2)16)6-12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyDAJOKBVXXBHAJL-UHFFFAOYSA-N
XLogP2.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.38
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-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
CID 115764354
1-(3-iodo-4-nitroanilino)pentan-3-ol
CID 113259160
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
4-N-(2-methylsulfinylpropyl)benzene-1,2,4-triamine
CID 106751170
3-fluoro-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484183
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
3-iodo-4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 103710833
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline?
The IUPAC name of 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline (CID 103846785) is 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline.
What is the SMILES notation for 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline?
The canonical SMILES for 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline is CC(CNc1ccc([N+](=O)[O-])c(I)c1)S(C)=O.
What is the InChIKey of 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline?
The InChIKey is DAJOKBVXXBHAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3S/c1-7(17(2)16)6-12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline?
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline has a molecular weight of 368.20 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline is sourced from PubChem (CID 103846785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).