1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene

C15H11Br2NO3 — CID 76996151

IUPAC1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
SMILESCOc1c(Br)cc(Br)cc1C=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H11Br2NO3/c1-21-15-11(7-12(16)9-13(15)17)8-14(18(19)20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyXYDWJIYIXVTBCJ-UHFFFAOYSA-N
MW413.07 g/mol
LogP4.99
Rot. Bonds4

About 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene

1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene (PubChem CID 76996151) has the molecular formula C15H11Br2NO3 and a molecular weight of 413.07 g/mol. Its IUPAC name is 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene.

Molecular Properties

Compound Name1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
PubChem CID76996151
Molecular FormulaC15H11Br2NO3
Molecular Weight413.07 g/mol
Exact Mass410.91
IUPAC Name1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene
SMILESCOc1c(Br)cc(Br)cc1C=C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H11Br2NO3/c1-21-15-11(7-12(16)9-13(15)17)8-14(18(19)20)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyXYDWJIYIXVTBCJ-UHFFFAOYSA-N
XLogP4.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.99
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,5-dibromo-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 43169992
(E)-2-benzamido-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoic acid
CID 6209846
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
[(Z)-2-nitro-2-phenylethenyl]benzene
CID 2818500
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
1,5-dibromo-3-[2-(bromomethyl)-3-methylbut-1-enyl]-2-methoxybenzene
CID 79322355
2-chloro-1-methoxy-4-(2-nitro-2-phenylethenyl)benzene
CID 77052850
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335248
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79330153
(Z)-3-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 20984248
2-N-[(E)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171979391
1,5-dibromo-3-[2-(chloromethyl)but-1-enyl]-2-methoxybenzene
CID 79334125

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene?
The IUPAC name of 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene (CID 76996151) is 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene.
What is the SMILES notation for 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene?
The canonical SMILES for 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene is COc1c(Br)cc(Br)cc1C=C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene?
The InChIKey is XYDWJIYIXVTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO3/c1-21-15-11(7-12(16)9-13(15)17)8-14(18(19)20)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene?
1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene has a molecular weight of 413.07 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2-methoxy-3-(2-nitro-2-phenylethenyl)benzene is sourced from PubChem (CID 76996151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).