3-(4-iodo-2-nitroanilino)propyl acetate

C11H13IN2O4 — CID 126688448

IUPAC3-(4-iodo-2-nitroanilino)propyl acetate
SMILESCC(=O)OCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13IN2O4/c1-8(15)18-6-2-5-13-10-4-3-9(12)7-11(10)14(16)17/h3-4,7,13H,2,5-6H2,1H3
InChIKeyJDJCCYYWECSQES-UHFFFAOYSA-N
MW364.14 g/mol
LogP2.56
Rot. Bonds6

About 3-(4-iodo-2-nitroanilino)propyl acetate

3-(4-iodo-2-nitroanilino)propyl acetate (PubChem CID 126688448) has the molecular formula C11H13IN2O4 and a molecular weight of 364.14 g/mol. Its IUPAC name is 3-(4-iodo-2-nitroanilino)propyl acetate.

Molecular Properties

Compound Name3-(4-iodo-2-nitroanilino)propyl acetate
PubChem CID126688448
Molecular FormulaC11H13IN2O4
Molecular Weight364.14 g/mol
Exact Mass363.99
IUPAC Name3-(4-iodo-2-nitroanilino)propyl acetate
SMILESCC(=O)OCCCNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13IN2O4/c1-8(15)18-6-2-5-13-10-4-3-9(12)7-11(10)14(16)17/h3-4,7,13H,2,5-6H2,1H3
InChIKeyJDJCCYYWECSQES-UHFFFAOYSA-N
XLogP2.56
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 52.56
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'}

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Related Compounds

4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
1-(4-iodo-2-nitroanilino)pentan-3-ol
CID 115702114
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
4-iodo-2-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 60971159
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
2-(4-iodo-2-nitroanilino)-N-methylethanesulfonamide
CID 114175339

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitroanilino)propyl acetate?
The IUPAC name of 3-(4-iodo-2-nitroanilino)propyl acetate (CID 126688448) is 3-(4-iodo-2-nitroanilino)propyl acetate.
What is the SMILES notation for 3-(4-iodo-2-nitroanilino)propyl acetate?
The canonical SMILES for 3-(4-iodo-2-nitroanilino)propyl acetate is CC(=O)OCCCNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-iodo-2-nitroanilino)propyl acetate?
The InChIKey is JDJCCYYWECSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O4/c1-8(15)18-6-2-5-13-10-4-3-9(12)7-11(10)14(16)17/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 3-(4-iodo-2-nitroanilino)propyl acetate?
3-(4-iodo-2-nitroanilino)propyl acetate has a molecular weight of 364.14 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitroanilino)propyl acetate is sourced from PubChem (CID 126688448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).