2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline

C11H14IN3O3 — CID 103549331

IUPAC2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2COCCN2)c(I)c1
InChIInChI=1S/C11H14IN3O3/c12-10-5-9(15(16)17)1-2-11(10)14-6-8-7-18-4-3-13-8/h1-2,5,8,13-14H,3-4,6-7H2
InChIKeyJCONWKJQWWWGFT-UHFFFAOYSA-N
MW363.16 g/mol
LogP1.60
Rot. Bonds4

About 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline

2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline (PubChem CID 103549331) has the molecular formula C11H14IN3O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
PubChem CID103549331
Molecular FormulaC11H14IN3O3
Molecular Weight363.16 g/mol
Exact Mass363.01
IUPAC Name2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2COCCN2)c(I)c1
InChIInChI=1S/C11H14IN3O3/c12-10-5-9(15(16)17)1-2-11(10)14-6-8-7-18-4-3-13-8/h1-2,5,8,13-14H,3-4,6-7H2
InChIKeyJCONWKJQWWWGFT-UHFFFAOYSA-N
XLogP1.60
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549058
2-fluoro-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
CID 103548414
2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
CID 103548415
4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549040
3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549104
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
2-iodo-4-nitro-N-(2-pyrrolidin-3-ylethyl)aniline
CID 66095966
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The IUPAC name of 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline (CID 103549331) is 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The canonical SMILES for 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2COCCN2)c(I)c1.
What is the InChIKey of 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The InChIKey is JCONWKJQWWWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O3/c12-10-5-9(15(16)17)1-2-11(10)14-6-8-7-18-4-3-13-8/h1-2,5,8,13-14H,3-4,6-7H2.
What are the key properties of 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline?
2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline has a molecular weight of 363.16 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 103549331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).