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

C11H11Br2NO3 — CID 55017468

IUPAC1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
SMILESCCCOc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C11H11Br2NO3/c1-2-5-17-11-8(3-4-14(15)16)6-9(12)7-10(11)13/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyKAKCYEHJLXWBGQ-ONEGZZNKSA-N
MW365.02 g/mol
LogP4.25
Rot. Bonds5

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

1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene (PubChem CID 55017468) has the molecular formula C11H11Br2NO3 and a molecular weight of 365.02 g/mol. Its IUPAC name is 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene.

Molecular Properties

Compound Name1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
PubChem CID55017468
Molecular FormulaC11H11Br2NO3
Molecular Weight365.02 g/mol
Exact Mass362.91
IUPAC Name1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
SMILESCCCOc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C11H11Br2NO3/c1-2-5-17-11-8(3-4-14(15)16)6-9(12)7-10(11)13/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyKAKCYEHJLXWBGQ-ONEGZZNKSA-N
XLogP4.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.02
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
CID 3987245
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 5368263
3-(3,5-dibromo-2-propoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79348115
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
CID 79335525
3-(3,5-dibromo-2-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334797
7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene
CID 70623059
(Z)-4-(3,5-dibromo-2-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092906
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6001454
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene?
The IUPAC name of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene (CID 55017468) is 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene.
What is the SMILES notation for 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene?
The canonical SMILES for 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene is CCCOc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-].
What is the InChIKey of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene?
The InChIKey is KAKCYEHJLXWBGQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11Br2NO3/c1-2-5-17-11-8(3-4-14(15)16)6-9(12)7-10(11)13/h3-4,6-7H,2,5H2,1H3/b4-3+.
What are the key properties of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene?
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene has a molecular weight of 365.02 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene is sourced from PubChem (CID 55017468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).