1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene

C11H12BrNO4 — CID 6182368

IUPAC1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
SMILESCCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12BrNO4/c1-3-17-11-7-9(12)8(4-5-13(14)15)6-10(11)16-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyWXEWUATZVZYSGS-SNAWJCMRSA-N
MW302.12 g/mol
LogP3.10
Rot. Bonds5

About 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene

1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene (PubChem CID 6182368) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
PubChem CID6182368
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
SMILESCCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C11H12BrNO4/c1-3-17-11-7-9(12)8(4-5-13(14)15)6-10(11)16-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyWXEWUATZVZYSGS-SNAWJCMRSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
CID 130534287
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 954154

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene (CID 6182368) is 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene is CCOc1cc(Br)c(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene?
The InChIKey is WXEWUATZVZYSGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-3-17-11-7-9(12)8(4-5-13(14)15)6-10(11)16-2/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene?
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene has a molecular weight of 302.12 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 6182368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).