1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene

C10H10BrNO3 — CID 59809877

IUPAC1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC/C=C/CBr)c1
InChIInChI=1S/C10H10BrNO3/c11-6-1-2-7-15-10-5-3-4-9(8-10)12(13)14/h1-5,8H,6-7H2/b2-1+
InChIKeyLCWDQBQLSJTZDN-OWOJBTEDSA-N
MW272.10 g/mol
LogP2.92
Rot. Bonds5

About 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene

1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene (PubChem CID 59809877) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
PubChem CID59809877
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OC/C=C/CBr)c1
InChIInChI=1S/C10H10BrNO3/c11-6-1-2-7-15-10-5-3-4-9(8-10)12(13)14/h1-5,8H,6-7H2/b2-1+
InChIKeyLCWDQBQLSJTZDN-OWOJBTEDSA-N
XLogP2.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-[(E)-4-bromobut-2-enoxy]benzaldehyde
CID 91871997
2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
CID 59809845
1-nitro-3-pent-4-enoxybenzene
CID 11183362
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-octoxybenzene
CID 3442932
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 32702957
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene?
The IUPAC name of 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene (CID 59809877) is 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene.
What is the SMILES notation for 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene?
The canonical SMILES for 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene is O=[N+]([O-])c1cccc(OC/C=C/CBr)c1.
What is the InChIKey of 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene?
The InChIKey is LCWDQBQLSJTZDN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-6-1-2-7-15-10-5-3-4-9(8-10)12(13)14/h1-5,8H,6-7H2/b2-1+.
What are the key properties of 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene?
1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene has a molecular weight of 272.10 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene is sourced from PubChem (CID 59809877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).