2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline

C12H15IN2O3 — CID 114468800

IUPAC2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
SMILESC=C(C)COCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN2O3/c1-9(2)8-18-6-5-14-12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyBQFACIFRUMXAPS-UHFFFAOYSA-N
MW362.17 g/mol
LogP3.20
Rot. Bonds7

About 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline

2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline (PubChem CID 114468800) has the molecular formula C12H15IN2O3 and a molecular weight of 362.17 g/mol. Its IUPAC name is 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
PubChem CID114468800
Molecular FormulaC12H15IN2O3
Molecular Weight362.17 g/mol
Exact Mass362.01
IUPAC Name2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
SMILESC=C(C)COCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C12H15IN2O3/c1-9(2)8-18-6-5-14-12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3
InChIKeyBQFACIFRUMXAPS-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyridin-2-amine
CID 114468787
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
CID 115698751
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-5-nitrobenzamide
CID 115700390
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The IUPAC name of 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline (CID 114468800) is 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The canonical SMILES for 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline is C=C(C)COCCNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
The InChIKey is BQFACIFRUMXAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN2O3/c1-9(2)8-18-6-5-14-12-4-3-10(15(16)17)7-11(12)13/h3-4,7,14H,1,5-6,8H2,2H3.
What are the key properties of 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline?
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline has a molecular weight of 362.17 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline is sourced from PubChem (CID 114468800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).