1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene

C16H13Br2NO4 — CID 68978844

IUPAC1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCOCOc1c(Br)cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H13Br2NO4/c1-22-10-23-16-14(17)8-12(9-15(16)18)3-2-11-4-6-13(7-5-11)19(20)21/h2-9H,10H2,1H3/b3-2+
InChIKeyMHXNPHNCWZCZCD-NSCUHMNNSA-N
MW443.09 g/mol
LogP5.27
Rot. Bonds6

About 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene

1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene (PubChem CID 68978844) has the molecular formula C16H13Br2NO4 and a molecular weight of 443.09 g/mol. Its IUPAC name is 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
PubChem CID68978844
Molecular FormulaC16H13Br2NO4
Molecular Weight443.09 g/mol
Exact Mass440.92
IUPAC Name1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
SMILESCOCOc1c(Br)cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C16H13Br2NO4/c1-22-10-23-16-14(17)8-12(9-15(16)18)3-2-11-4-6-13(7-5-11)19(20)21/h2-9H,10H2,1H3/b3-2+
InChIKeyMHXNPHNCWZCZCD-NSCUHMNNSA-N
XLogP5.27
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.09
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
CID 87641751
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24827801
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
CID 68976094
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 58329975
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The IUPAC name of 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene (CID 68978844) is 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The canonical SMILES for 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene is COCOc1c(Br)cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
The InChIKey is MHXNPHNCWZCZCD-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13Br2NO4/c1-22-10-23-16-14(17)8-12(9-15(16)18)3-2-11-4-6-13(7-5-11)19(20)21/h2-9H,10H2,1H3/b3-2+.
What are the key properties of 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene?
1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene has a molecular weight of 443.09 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene is sourced from PubChem (CID 68978844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).