1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene

C11H12BrNO3 — CID 102975219

IUPAC1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
SMILESC=C(CC)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H12BrNO3/c1-3-8(2)7-16-11-6-9(13(14)15)4-5-10(11)12/h4-6H,2-3,7H2,1H3
InChIKeyAROVGPDGBFKBCT-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.70
Rot. Bonds5

About 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene

1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene (PubChem CID 102975219) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
PubChem CID102975219
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene
SMILESC=C(CC)COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C11H12BrNO3/c1-3-8(2)7-16-11-6-9(13(14)15)4-5-10(11)12/h4-6H,2-3,7H2,1H3
InChIKeyAROVGPDGBFKBCT-UHFFFAOYSA-N
XLogP3.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[2-(2-methylidenebutoxy)-5-nitrophenyl]methanamine
CID 66046616
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
2-(2-bromo-5-nitrophenoxy)-1-cyclopropylethanone
CID 102975123
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
2-(2-bromo-5-nitrophenoxy)-N-prop-2-ynylacetamide
CID 102975254
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
2-(2-bromo-5-nitrophenoxy)-1-(3-bromothiophen-2-yl)ethanone
CID 102975127
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene?
The IUPAC name of 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene (CID 102975219) is 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene is C=C(CC)COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene?
The InChIKey is AROVGPDGBFKBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-3-8(2)7-16-11-6-9(13(14)15)4-5-10(11)12/h4-6H,2-3,7H2,1H3.
What are the key properties of 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene?
1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene has a molecular weight of 286.12 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-methylidenebutoxy)-4-nitrobenzene is sourced from PubChem (CID 102975219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).