2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline

C13H12IN3O2 — CID 114956668

IUPAC2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
SMILESCc1ccncc1CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H12IN3O2/c1-9-4-5-15-7-10(9)8-16-13-3-2-11(17(18)19)6-12(13)14/h2-7,16H,8H2,1H3
InChIKeyBQWHBGYXBYXAMB-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.51
Rot. Bonds4

About 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline

2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline (PubChem CID 114956668) has the molecular formula C13H12IN3O2 and a molecular weight of 369.16 g/mol. Its IUPAC name is 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
PubChem CID114956668
Molecular FormulaC13H12IN3O2
Molecular Weight369.16 g/mol
Exact Mass369.00
IUPAC Name2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
SMILESCc1ccncc1CNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H12IN3O2/c1-9-4-5-15-7-10(9)8-16-13-3-2-11(17(18)19)6-12(13)14/h2-7,16H,8H2,1H3
InChIKeyBQWHBGYXBYXAMB-UHFFFAOYSA-N
XLogP3.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.51
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

1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 66095940
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
CID 106419092
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-iodo-4-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 66095950
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
2-iodo-N-(4-methyl-3-pyridinyl)-5-nitrobenzamide
CID 63327531
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline (CID 114956668) is 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline is Cc1ccncc1CNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is BQWHBGYXBYXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2/c1-9-4-5-15-7-10(9)8-16-13-3-2-11(17(18)19)6-12(13)14/h2-7,16H,8H2,1H3.
What are the key properties of 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline?
2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline has a molecular weight of 369.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 114956668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).