4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline

C12H15IN2O3 — CID 47292873

IUPAC4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCC1CCCOC1
InChIInChI=1S/C12H15IN2O3/c13-10-3-4-11(12(6-10)15(16)17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyVBTXDBRCSUIHQB-UHFFFAOYSA-N
MW362.17 g/mol
LogP3.04
Rot. Bonds4

About 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline

4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 47292873) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID47292873
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCC1CCCOC1
InChIInChI=1S/C12H15IN2O3/c13-10-3-4-11(12(6-10)15(16)17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2
InChIKeyVBTXDBRCSUIHQB-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.04
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

2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 79526020
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
CID 166521477
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline (CID 47292873) is 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline is O=[N+]([O-])c1cc(I)ccc1NCC1CCCOC1.
What is the InChIKey of 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is VBTXDBRCSUIHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c13-10-3-4-11(12(6-10)15(16)17)14-7-9-2-1-5-18-8-9/h3-4,6,9,14H,1-2,5,7-8H2.
What are the key properties of 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 362.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 47292873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).