2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline

C12H16IN3O2 — CID 66095966

IUPAC2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c(I)c1
InChIInChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyBXZTYRHMDRYVEE-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.61
Rot. Bonds5

About 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline

2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline (PubChem CID 66095966) has the molecular formula C12H16IN3O2 and a molecular weight of 361.18 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
PubChem CID66095966
Molecular FormulaC12H16IN3O2
Molecular Weight361.18 g/mol
Exact Mass361.03
IUPAC Name2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCC2CCNC2)c(I)c1
InChIInChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyBXZTYRHMDRYVEE-UHFFFAOYSA-N
XLogP2.61
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

2,4-dinitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622156
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 63622331
2-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
5-nitro-N-(2-pyrrolidin-3-ylethyl)pyrimidin-2-amine
CID 63622520
2-chloro-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624350
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-chloro-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977121
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2-methyl-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63624159
2-bromo-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63623606
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The IUPAC name of 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline (CID 66095966) is 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The canonical SMILES for 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCC2CCNC2)c(I)c1.
What is the InChIKey of 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
The InChIKey is BXZTYRHMDRYVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN3O2/c13-11-7-10(16(17)18)1-2-12(11)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2.
What are the key properties of 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline?
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline has a molecular weight of 361.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline is sourced from PubChem (CID 66095966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).