3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline

C12H10IN3O2 — CID 47277007

IUPAC3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)cc1I
InChIInChI=1S/C12H10IN3O2/c13-11-6-10(3-4-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyRSAOKCXHZZVRNZ-UHFFFAOYSA-N
MW355.14 g/mol
LogP3.21
Rot. Bonds4

About 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline

3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 47277007) has the molecular formula C12H10IN3O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID47277007
Molecular FormulaC12H10IN3O2
Molecular Weight355.14 g/mol
Exact Mass354.98
IUPAC Name3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCc2cccnc2)cc1I
InChIInChI=1S/C12H10IN3O2/c13-11-6-10(3-4-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2
InChIKeyRSAOKCXHZZVRNZ-UHFFFAOYSA-N
XLogP3.21
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 53.21
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

6-methyl-5-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 80718550
6-chloro-3-nitro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 24904008
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
N-(2,2-difluoroethyl)-3-iodo-4-nitroaniline
CID 103715303
3,5-dinitro-2-(pyridin-3-ylmethylamino)benzoic acid
CID 2838912
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
N-benzyl-3,4-dinitroaniline
CID 3154285
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 82845301
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481325
N-[(5-fluoro-2-nitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 43443599
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 9280104

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline (CID 47277007) is 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCc2cccnc2)cc1I.
What is the InChIKey of 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is RSAOKCXHZZVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O2/c13-11-6-10(3-4-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h1-7,15H,8H2.
What are the key properties of 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline?
3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 355.14 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 47277007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).