[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate

C18H16BrNO6 — CID 19170420

IUPAC[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16BrNO6/c1-3-25-15-7-5-4-6-13(15)18(21)26-17-14(19)10-12(8-9-20(22)23)11-16(17)24-2/h4-11H,3H2,1-2H3/b9-8+
InChIKeyBZKGDDMYRCRGDK-CMDGGOBGSA-N
MW422.23 g/mol
LogP4.32
Rot. Bonds7

About [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate

[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate (PubChem CID 19170420) has the molecular formula C18H16BrNO6 and a molecular weight of 422.23 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
PubChem CID19170420
Molecular FormulaC18H16BrNO6
Molecular Weight422.23 g/mol
Exact Mass421.02
IUPAC Name[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C18H16BrNO6/c1-3-25-15-7-5-4-6-13(15)18(21)26-17-14(19)10-12(8-9-20(22)23)11-16(17)24-2/h4-11H,3H2,1-2H3/b9-8+
InChIKeyBZKGDDMYRCRGDK-CMDGGOBGSA-N
XLogP4.32
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
CID 19165970
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
CID 23883791
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
[2-bromo-4-[(E)-3-chloro-3-oxoprop-1-enyl]-6-ethoxyphenyl] naphthalene-1-carboxylate
CID 91689875
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-6-ethoxy-4-[(Z)-2-nitroethenyl]phenoxy]acetamide
CID 126012975
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate?
The IUPAC name of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate (CID 19170420) is [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1c(Br)cc(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate?
The InChIKey is BZKGDDMYRCRGDK-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16BrNO6/c1-3-25-15-7-5-4-6-13(15)18(21)26-17-14(19)10-12(8-9-20(22)23)11-16(17)24-2/h4-11H,3H2,1-2H3/b9-8+.
What are the key properties of [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate?
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate has a molecular weight of 422.23 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-ethoxybenzoate is sourced from PubChem (CID 19170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).