methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate

C18H13BrN2O5 — CID 1292025

IUPACmethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H13BrN2O5/c1-25-18(22)11-26-17-7-2-12(9-16(17)19)8-14(10-20)13-3-5-15(6-4-13)21(23)24/h2-9H,11H2,1H3/b14-8+
InChIKeyPEVXRVLJKYZRKF-RIYZIHGNSA-N
MW417.22 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate (PubChem CID 1292025) has the molecular formula C18H13BrN2O5 and a molecular weight of 417.22 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
PubChem CID1292025
Molecular FormulaC18H13BrN2O5
Molecular Weight417.22 g/mol
Exact Mass416.00
IUPAC Namemethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H13BrN2O5/c1-25-18(22)11-26-17-7-2-12(9-16(17)19)8-14(10-20)13-3-5-15(6-4-13)21(23)24/h2-9H,11H2,1H3/b14-8+
InChIKeyPEVXRVLJKYZRKF-RIYZIHGNSA-N
XLogP3.97
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 2201325
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
2-[2-bromo-6-chloro-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126207514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate (CID 1292025) is methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate?
The InChIKey is PEVXRVLJKYZRKF-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H13BrN2O5/c1-25-18(22)11-26-17-7-2-12(9-16(17)19)8-14(10-20)13-3-5-15(6-4-13)21(23)24/h2-9H,11H2,1H3/b14-8+.
What are the key properties of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate has a molecular weight of 417.22 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 1292025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).