N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline

C12H13IN4O2 — CID 60979923

IUPACN-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCCn1ccnc1
InChIInChI=1S/C12H13IN4O2/c13-10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2
InChIKeyXNOJXMFVPKDXEE-UHFFFAOYSA-N
MW372.17 g/mol
LogP2.90
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline

N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline (PubChem CID 60979923) has the molecular formula C12H13IN4O2 and a molecular weight of 372.17 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
PubChem CID60979923
Molecular FormulaC12H13IN4O2
Molecular Weight372.17 g/mol
Exact Mass372.01
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)ccc1NCCCn1ccnc1
InChIInChI=1S/C12H13IN4O2/c13-10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2
InChIKeyXNOJXMFVPKDXEE-UHFFFAOYSA-N
XLogP2.90
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
4-fluoro-N-(2-imidazol-1-ylethyl)-5-methyl-2-nitroaniline
CID 103591574
5-bromo-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitroaniline
CID 116737020
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
N-(3-imidazol-1-ylpropyl)-4-methyl-5-nitropyridin-2-amine
CID 79173030
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline (CID 60979923) is N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)ccc1NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
The InChIKey is XNOJXMFVPKDXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2/c13-10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline?
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline has a molecular weight of 372.17 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline is sourced from PubChem (CID 60979923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).