3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine

C11H12Br2N2O4 — CID 104674789

IUPAC3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
SMILESCOC1C(N)CC1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12Br2N2O4/c1-18-11-8(14)4-9(11)19-10-6(12)2-5(15(16)17)3-7(10)13/h2-3,8-9,11H,4,14H2,1H3
InChIKeyFBALBKYTDGLZTH-UHFFFAOYSA-N
MW396.04 g/mol
LogP2.61
Rot. Bonds4

About 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine

3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine (PubChem CID 104674789) has the molecular formula C11H12Br2N2O4 and a molecular weight of 396.04 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
PubChem CID104674789
Molecular FormulaC11H12Br2N2O4
Molecular Weight396.04 g/mol
Exact Mass393.92
IUPAC Name3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
SMILESCOC1C(N)CC1Oc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12Br2N2O4/c1-18-11-8(14)4-9(11)19-10-6(12)2-5(15(16)17)3-7(10)13/h2-3,8-9,11H,4,14H2,1H3
InChIKeyFBALBKYTDGLZTH-UHFFFAOYSA-N
XLogP2.61
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

3-(2,6-dibromo-4-nitrophenoxy)cyclobutan-1-amine
CID 66349811
3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 103589555
3-(2-bromo-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943905
1-bromo-2-(3-chloro-2-methoxycyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 113439706
2-methoxy-3-(2,3,6-trimethylphenoxy)cyclobutan-1-amine
CID 113439792
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one
CID 66368901
2-bromo-6-methoxy-4-nitroaniline
CID 7099118
3-[2,6-di(propan-2-yl)phenoxy]-2-methoxycyclobutan-1-amine
CID 104674749
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
2-methoxy-3-(4-methoxyphenoxy)cyclobutan-1-amine
CID 104674348
3-(2-bromo-5-nitrophenoxy)-2-methoxy-N-propylcyclobutan-1-amine
CID 103013202

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine?
The IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine (CID 104674789) is 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine.
What is the SMILES notation for 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine?
The canonical SMILES for 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine is COC1C(N)CC1Oc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine?
The InChIKey is FBALBKYTDGLZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O4/c1-18-11-8(14)4-9(11)19-10-6(12)2-5(15(16)17)3-7(10)13/h2-3,8-9,11H,4,14H2,1H3.
What are the key properties of 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine?
3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine has a molecular weight of 396.04 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine is sourced from PubChem (CID 104674789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).