[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate

C17H11Br2N3O5 — CID 173459772

IUPAC[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(C=NOc2ccc([N+](=O)[O-])cc2C#N)cc1Br
InChIInChI=1S/C17H11Br2N3O5/c1-2-16(23)26-17-13(18)5-10(6-14(17)19)9-21-27-15-4-3-12(22(24)25)7-11(15)8-20/h3-7,9H,2H2,1H3
InChIKeyZOMOVXOLKMMRRQ-UHFFFAOYSA-N
MW497.10 g/mol
LogP4.72
Rot. Bonds6

About [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate

[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate (PubChem CID 173459772) has the molecular formula C17H11Br2N3O5 and a molecular weight of 497.10 g/mol. Its IUPAC name is [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate
PubChem CID173459772
Molecular FormulaC17H11Br2N3O5
Molecular Weight497.10 g/mol
Exact Mass494.91
IUPAC Name[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Br)cc(C=NOc2ccc([N+](=O)[O-])cc2C#N)cc1Br
InChIInChI=1S/C17H11Br2N3O5/c1-2-16(23)26-17-13(18)5-10(6-14(17)19)9-21-27-15-4-3-12(22(24)25)7-11(15)8-20/h3-7,9H,2H2,1H3
InChIKeyZOMOVXOLKMMRRQ-UHFFFAOYSA-N
XLogP4.72
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.10
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 155099151
(NZ)-N-[[3,5-dibromo-4-(2,4-dinitrophenoxy)phenyl]methylidene]hydroxylamine
CID 124671284
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
(2,4,6-tribromophenyl) propanoate
CID 3018659
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2,6-dibromo-4-[(Z)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 138399424
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
CID 1292025
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
CID 3987245
2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 3256939

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate?
The IUPAC name of [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate (CID 173459772) is [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate.
What is the SMILES notation for [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate?
The canonical SMILES for [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate is CCC(=O)Oc1c(Br)cc(C=NOc2ccc([N+](=O)[O-])cc2C#N)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate?
The InChIKey is ZOMOVXOLKMMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2N3O5/c1-2-16(23)26-17-13(18)5-10(6-14(17)19)9-21-27-15-4-3-12(22(24)25)7-11(15)8-20/h3-7,9H,2H2,1H3.
What are the key properties of [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate?
[2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate has a molecular weight of 497.10 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(2-cyano-4-nitrophenoxy)iminomethyl]phenyl] propanoate is sourced from PubChem (CID 173459772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).