1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene

C11H9Br2NO3 — CID 126375934

IUPAC1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H9Br2NO3/c1-2-5-17-11-9(12)6-8(7-10(11)13)3-4-14(15)16/h2-4,6-7H,1,5H2/b4-3+
InChIKeyHZEYNCYJFPLEPJ-ONEGZZNKSA-N
MW363.01 g/mol
LogP4.02
Rot. Bonds5

About 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene

1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene (PubChem CID 126375934) has the molecular formula C11H9Br2NO3 and a molecular weight of 363.01 g/mol. Its IUPAC name is 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
PubChem CID126375934
Molecular FormulaC11H9Br2NO3
Molecular Weight363.01 g/mol
Exact Mass360.89
IUPAC Name1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H9Br2NO3/c1-2-5-17-11-9(12)6-8(7-10(11)13)3-4-14(15)16/h2-4,6-7H,1,5H2/b4-3+
InChIKeyHZEYNCYJFPLEPJ-ONEGZZNKSA-N
XLogP4.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.01
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
CID 54776266
2,6-dibromo-4-(3,5-dibromo-4-prop-2-enoxyphenyl)sulfonylphenolate
CID 3854389
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126323230
5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4116785
(Z)-1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6080827
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
CID 19165970
(4Z)-4-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664826
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
CID 55017468

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene?
The IUPAC name of 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene (CID 126375934) is 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene.
What is the SMILES notation for 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene?
The canonical SMILES for 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene is C=CCOc1c(Br)cc(/C=C/[N+](=O)[O-])cc1Br.
What is the InChIKey of 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene?
The InChIKey is HZEYNCYJFPLEPJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9Br2NO3/c1-2-5-17-11-9(12)6-8(7-10(11)13)3-4-14(15)16/h2-4,6-7H,1,5H2/b4-3+.
What are the key properties of 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene?
1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene has a molecular weight of 363.01 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-[(E)-2-nitroethenyl]-2-prop-2-enoxybenzene is sourced from PubChem (CID 126375934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).