1-bromo-3-(isocyanomethyl)-5-methoxybenzene

C9H8BrNO — CID 164810568

IUPAC1-bromo-3-(isocyanomethyl)-5-methoxybenzene
SMILES[C-]#[N+]Cc1cc(Br)cc(OC)c1
InChIInChI=1S/C9H8BrNO/c1-11-6-7-3-8(10)5-9(4-7)12-2/h3-5H,6H2,2H3
InChIKeyWXPMNKPRRGJEEI-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.88
Rot. Bonds2

About 1-bromo-3-(isocyanomethyl)-5-methoxybenzene

1-bromo-3-(isocyanomethyl)-5-methoxybenzene (PubChem CID 164810568) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 1-bromo-3-(isocyanomethyl)-5-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-(isocyanomethyl)-5-methoxybenzene
PubChem CID164810568
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name1-bromo-3-(isocyanomethyl)-5-methoxybenzene
SMILES[C-]#[N+]Cc1cc(Br)cc(OC)c1
InChIInChI=1S/C9H8BrNO/c1-11-6-7-3-8(10)5-9(4-7)12-2/h3-5H,6H2,2H3
InChIKeyWXPMNKPRRGJEEI-UHFFFAOYSA-N
XLogP2.88
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-5-methoxyphenyl)methanamine
CID 53414441
1-bromo-3-methoxy-5-(2-nitropropyl)benzene
CID 24721657
(3-bromo-5-methoxyphenyl)borane
CID 88897767
5-[2-(3-bromo-5-methoxyphenyl)ethyl]-2-methoxyphenol
CID 172870374
4-[(3-bromo-5-methoxyphenyl)methyl]piperidine;hydrochloride
CID 67000199
2,4,6-tribromo-N-[(3,5-dimethoxyphenyl)methyl]aniline
CID 28991723
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 138024373
(1R)-1-(3-bromo-5-methoxyphenyl)ethanamine
CID 130632981
1-bromo-2-isocyano-3,5-dimethoxybenzene
CID 164663818
2,6-dibromo-4-methoxy-1-methylpyridin-1-ium
CID 170368182

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isocyanomethyl)-5-methoxybenzene?
The IUPAC name of 1-bromo-3-(isocyanomethyl)-5-methoxybenzene (CID 164810568) is 1-bromo-3-(isocyanomethyl)-5-methoxybenzene.
What is the SMILES notation for 1-bromo-3-(isocyanomethyl)-5-methoxybenzene?
The canonical SMILES for 1-bromo-3-(isocyanomethyl)-5-methoxybenzene is [C-]#[N+]Cc1cc(Br)cc(OC)c1.
What is the InChIKey of 1-bromo-3-(isocyanomethyl)-5-methoxybenzene?
The InChIKey is WXPMNKPRRGJEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-11-6-7-3-8(10)5-9(4-7)12-2/h3-5H,6H2,2H3.
What are the key properties of 1-bromo-3-(isocyanomethyl)-5-methoxybenzene?
1-bromo-3-(isocyanomethyl)-5-methoxybenzene has a molecular weight of 226.07 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isocyanomethyl)-5-methoxybenzene is sourced from PubChem (CID 164810568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).