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

C9H8BrNO3 — CID 130534287

IUPAC2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-14-8-3-2-7(9(10)6-8)4-5-11(12)13/h2-6H,1H3/b5-4+
InChIKeyYWNIARRPEGXULH-SNAWJCMRSA-N
MW258.07 g/mol
LogP2.71
Rot. Bonds3

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

2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene (PubChem CID 130534287) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
PubChem CID130534287
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene
SMILESCOc1ccc(/C=C/[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H8BrNO3/c1-14-8-3-2-7(9(10)6-8)4-5-11(12)13/h2-6H,1H3/b5-4+
InChIKeyYWNIARRPEGXULH-SNAWJCMRSA-N
XLogP2.71
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.71
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-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2-bromo-1-(3-bromoprop-1-enyl)-4-methoxybenzene
CID 169476606
2-methoxy-4-methyl-1-[(E)-2-nitroethenyl]benzene
CID 15128232
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
3-methoxy-1-(2-nitroethenyl)naphthalene
CID 135381264
1-bromo-5-methoxy-2-[(E)-2-nitroethenyl]-4-trityloxybenzene
CID 10577774
1-bromo-5-methoxy-4-[(E)-2-nitroethenyl]-2-(trifluoromethoxy)benzene
CID 172547200
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
2-methoxy-1-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 67165645
4,5-dimethoxy-2-[(E)-2-nitroethenyl]benzaldehyde
CID 134890164
1,2-dimethoxy-3-methyl-4-(2-nitroethenyl)benzene
CID 131885427

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene (CID 130534287) is 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene is COc1ccc(/C=C/[N+](=O)[O-])c(Br)c1.
What is the InChIKey of 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene?
The InChIKey is YWNIARRPEGXULH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-14-8-3-2-7(9(10)6-8)4-5-11(12)13/h2-6H,1H3/b5-4+.
What are the key properties of 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene?
2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene has a molecular weight of 258.07 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methoxy-1-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 130534287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).