8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

C13H16IN3O3 — CID 66211551

IUPAC8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H16IN3O3/c14-9-6-7(17(18)19)3-4-10(9)16-12-11(15)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,16H,1-2,5,15H2
InChIKeyDTOXVJYDCSXMKU-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.12
Rot. Bonds3

About 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66211551) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66211551
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Name8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H16IN3O3/c14-9-6-7(17(18)19)3-4-10(9)16-12-11(15)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,16H,1-2,5,15H2
InChIKeyDTOXVJYDCSXMKU-UHFFFAOYSA-N
XLogP2.12
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.12
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

8-N-(5-chloro-2-methyl-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 115556132
8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66212718
4-N-(2-iodo-4-nitrophenyl)cyclohexane-1,4-diamine
CID 66093467
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 106891832
2-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-5-fluorobenzamide
CID 66212922
8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211561
N-(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)-5-nitrofuran-2-carboxamide
CID 66211532
8-N-pyridin-4-yl-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211752
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
2-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-6-chlorobenzamide
CID 66212527
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 66212099

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66211551) is 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is DTOXVJYDCSXMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c14-9-6-7(17(18)19)3-4-10(9)16-12-11(15)8-2-1-5-20-13(8)12/h3-4,6,8,11-13,16H,1-2,5,15H2.
What are the key properties of 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 389.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66211551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).