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

C15H11Br2NO3 — CID 5368263

IUPAC1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESO=[N+]([O-])/C=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C15H11Br2NO3/c16-13-8-12(6-7-18(19)20)15(14(17)9-13)21-10-11-4-2-1-3-5-11/h1-9H,10H2/b7-6+
InChIKeyBLLUUEFMEUNWQH-VOTSOKGWSA-N
MW413.07 g/mol
LogP5.04
Rot. Bonds5

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

1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (PubChem CID 5368263) has the molecular formula C15H11Br2NO3 and a molecular weight of 413.07 g/mol. Its IUPAC name is 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
PubChem CID5368263
Molecular FormulaC15H11Br2NO3
Molecular Weight413.07 g/mol
Exact Mass410.91
IUPAC Name1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
SMILESO=[N+]([O-])/C=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C15H11Br2NO3/c16-13-8-12(6-7-18(19)20)15(14(17)9-13)21-10-11-4-2-1-3-5-11/h1-9H,10H2/b7-6+
InChIKeyBLLUUEFMEUNWQH-VOTSOKGWSA-N
XLogP5.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.07
LogP ≤ 55.04
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

1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
CID 55017468
1-bromo-3-methoxy-5-[(Z)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 23972782
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
1-methyl-4-[(E)-2-nitroethenyl]-2,3-bis(phenylmethoxy)benzene
CID 158230678
5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126053564
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359
[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
CID 3987245
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921
1-[(E)-2-nitroethenyl]-3,5-bis(phenylmethoxy)benzene
CID 11792933
4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
2-nitro-3-[(E)-2-nitroethenyl]-1,4,5-tris(phenylmethoxy)benzene
CID 14164851
3-(2-nitroethenyl)-6-phenylmethoxy-1H-indole
CID 67443454

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The IUPAC name of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene (CID 5368263) is 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene.
What is the SMILES notation for 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The canonical SMILES for 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene is O=[N+]([O-])/C=C/c1cc(Br)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
The InChIKey is BLLUUEFMEUNWQH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H11Br2NO3/c16-13-8-12(6-7-18(19)20)15(14(17)9-13)21-10-11-4-2-1-3-5-11/h1-9H,10H2/b7-6+.
What are the key properties of 1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene?
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene has a molecular weight of 413.07 g/mol, XLogP of 5.04, 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-phenylmethoxybenzene is sourced from PubChem (CID 5368263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).