1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene

C10H7BrF3NO4 — CID 172547200

IUPAC1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
SMILESCOc1cc(Br)c(OC(F)(F)F)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO4/c1-18-8-5-7(11)9(19-10(12,13)14)4-6(8)2-3-15(16)17/h2-5H,1H3/b3-2+
InChIKeyPAECUFAPIDGFBU-NSCUHMNNSA-N
MW342.07 g/mol
LogP3.60
Rot. Bonds4

About 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene

1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene (PubChem CID 172547200) has the molecular formula C10H7BrF3NO4 and a molecular weight of 342.07 g/mol. Its IUPAC name is 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
PubChem CID172547200
Molecular FormulaC10H7BrF3NO4
Molecular Weight342.07 g/mol
Exact Mass340.95
IUPAC Name1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
SMILESCOc1cc(Br)c(OC(F)(F)F)cc1/C=C/[N+](=O)[O-]
InChIInChI=1S/C10H7BrF3NO4/c1-18-8-5-7(11)9(19-10(12,13)14)4-6(8)2-3-15(16)17/h2-5H,1H3/b3-2+
InChIKeyPAECUFAPIDGFBU-NSCUHMNNSA-N
XLogP3.60
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1,4-dimethoxy-2-(2-nitroethenyl)-5-prop-2-enylsulfanylbenzene
CID 71377951
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
CID 130534287
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
6-methoxy-2,3-dimethyl-5-[(Z)-2-nitroethenyl]-1-benzofuran
CID 5383479
1-bromo-2,5-dimethoxy-4-(2-nitrobut-1-enyl)benzene
CID 174223066
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene (CID 172547200) is 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene is COc1cc(Br)c(OC(F)(F)F)cc1/C=C/[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene?
The InChIKey is PAECUFAPIDGFBU-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H7BrF3NO4/c1-18-8-5-7(11)9(19-10(12,13)14)4-6(8)2-3-15(16)17/h2-5H,1H3/b3-2+.
What are the key properties of 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene?
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene has a molecular weight of 342.07 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 172547200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).