1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene

C16H16BrNO6 — CID 10408539

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Br)c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16BrNO6/c1-21-13-5-9(11(17)7-15(13)23-3)10-6-14(22-2)16(24-4)8-12(10)18(19)20/h5-8H,1-4H3
InChIKeyCDUXKUSEEDILBI-UHFFFAOYSA-N
MW398.21 g/mol
LogP4.06
Rot. Bonds6

About 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene

1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene (PubChem CID 10408539) has the molecular formula C16H16BrNO6 and a molecular weight of 398.21 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
PubChem CID10408539
Molecular FormulaC16H16BrNO6
Molecular Weight398.21 g/mol
Exact Mass397.02
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(Br)c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16BrNO6/c1-21-13-5-9(11(17)7-15(13)23-3)10-6-14(22-2)16(24-4)8-12(10)18(19)20/h5-8H,1-4H3
InChIKeyCDUXKUSEEDILBI-UHFFFAOYSA-N
XLogP4.06
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
4-bromo-1,2-dimethoxybenzene;1-bromo-4,5-dimethoxy-2-nitrobenzene
CID 160559633
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
2-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxyquinoline
CID 12695180
2-(5-bromo-2-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171008066
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
2-bromo-3,6-dimethoxy-5-nitropyridine
CID 172541269
5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
CID 51063963
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene (CID 10408539) is 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene is COc1cc(Br)c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is CDUXKUSEEDILBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO6/c1-21-13-5-9(11(17)7-15(13)23-3)10-6-14(22-2)16(24-4)8-12(10)18(19)20/h5-8H,1-4H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene?
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 398.21 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 10408539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).