8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

C13H15BrFN3O3 — CID 66212718

IUPAC8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O3/c14-7-4-10(18(19)20)9(5-8(7)15)17-12-11(16)6-2-1-3-21-13(6)12/h4-6,11-13,17H,1-3,16H2
InChIKeyDXFQXQMMKLCNSM-UHFFFAOYSA-N
MW360.18 g/mol
LogP2.41
Rot. Bonds3

About 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine

8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (PubChem CID 66212718) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.

Molecular Properties

Compound Name8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
PubChem CID66212718
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC Name8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
SMILESNC1C2CCCOC2C1Nc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrFN3O3/c14-7-4-10(18(19)20)9(5-8(7)15)17-12-11(16)6-2-1-3-21-13(6)12/h4-6,11-13,17H,1-3,16H2
InChIKeyDXFQXQMMKLCNSM-UHFFFAOYSA-N
XLogP2.41
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
8-N-(2-iodo-4-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211551
1-N-(4-bromo-5-fluoro-2-nitrophenyl)cycloheptane-1,2-diamine
CID 66112453
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
8-N-[4-bromo-2-(trifluoromethyl)phenyl]-2-oxabicyclo[4.2.0]octane-7,8-diamine
CID 66211561
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
2-[(7-amino-2-oxabicyclo[4.2.0]octan-8-yl)amino]-5-fluorobenzamide
CID 66212922
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
5-bromo-4-fluoro-N-(2-methylcyclopentyl)-2-nitroaniline
CID 116737141
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 106891832

Frequently Asked Questions

What is the IUPAC name of 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The IUPAC name of 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine (CID 66212718) is 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine.
What is the SMILES notation for 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The canonical SMILES for 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is NC1C2CCCOC2C1Nc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
The InChIKey is DXFQXQMMKLCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c14-7-4-10(18(19)20)9(5-8(7)15)17-12-11(16)6-2-1-3-21-13(6)12/h4-6,11-13,17H,1-3,16H2.
What are the key properties of 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine?
8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine has a molecular weight of 360.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-oxabicyclo[4.2.0]octane-7,8-diamine is sourced from PubChem (CID 66212718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).