2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene

C11H12BrNO3 — CID 2952759

IUPAC2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(C=C[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrNO3/c1-8(2)16-11-4-3-9(7-10(11)12)5-6-13(14)15/h3-8H,1-2H3
InChIKeyVWCQLSNCTGQALQ-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene

2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene (PubChem CID 2952759) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene.

Molecular Properties

Compound Name2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
PubChem CID2952759
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(C=C[N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrNO3/c1-8(2)16-11-4-3-9(7-10(11)12)5-6-13(14)15/h3-8H,1-2H3
InChIKeyVWCQLSNCTGQALQ-UHFFFAOYSA-N
XLogP3.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.48
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

3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
4-(2-nitroethenyl)-1,2-bis(trideuteriomethoxy)benzene
CID 90916351
1-[(E)-2-nitroethenyl]-2-propan-2-yloxynaphthalene
CID 898089
3-bromo-5-[(E)-2-nitroethenyl]benzene-1,2-diol
CID 54776266
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-bromo-6-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methylpropanoate
CID 19165970
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
CID 155437895

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene?
The IUPAC name of 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene (CID 2952759) is 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene.
What is the SMILES notation for 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene?
The canonical SMILES for 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene is CC(C)Oc1ccc(C=C[N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene?
The InChIKey is VWCQLSNCTGQALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-8(2)16-11-4-3-9(7-10(11)12)5-6-13(14)15/h3-8H,1-2H3.
What are the key properties of 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene?
2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene has a molecular weight of 286.12 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-nitroethenyl)-1-propan-2-yloxybenzene is sourced from PubChem (CID 2952759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).