2-bromo-1-methoxy-3-prop-1-ynylbenzene

C10H9BrO — CID 42611829

IUPAC2-bromo-1-methoxy-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(OC)c1Br
InChIInChI=1S/C10H9BrO/c1-3-5-8-6-4-7-9(12-2)10(8)11/h4,6-7H,1-2H3
InChIKeyDTIZMALOVHKONB-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.83
Rot. Bonds1

About 2-bromo-1-methoxy-3-prop-1-ynylbenzene

2-bromo-1-methoxy-3-prop-1-ynylbenzene (PubChem CID 42611829) has the molecular formula C10H9BrO and a molecular weight of 225.08 g/mol. Its IUPAC name is 2-bromo-1-methoxy-3-prop-1-ynylbenzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-3-prop-1-ynylbenzene
PubChem CID42611829
Molecular FormulaC10H9BrO
Molecular Weight225.08 g/mol
Exact Mass223.98
IUPAC Name2-bromo-1-methoxy-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(OC)c1Br
InChIInChI=1S/C10H9BrO/c1-3-5-8-6-4-7-9(12-2)10(8)11/h4,6-7H,1-2H3
InChIKeyDTIZMALOVHKONB-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-prop-1-ynylaniline
CID 141410918
1,2-dibromo-3-methoxybenzene
CID 11958056
2-methyl-1-(2-methyl-3-prop-1-ynylphenoxy)-3-prop-1-ynylbenzene
CID 156787019
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
2-(2-bromoethynyl)-6-methoxyaniline
CID 143581965
(2-bromo-3-methoxyphenyl)methanol
CID 54103130
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
2-bromo-1,3-bis(2,6-dimethoxyphenyl)benzene
CID 51042386
1-but-1-ynyl-2,5-dimethoxy-4-prop-1-ynylbenzene
CID 90345827
2-bromo-1-cyclopropyl-3-methoxybenzene
CID 130114065
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-(2-bromo-3-methoxyphenyl)ethanamine
CID 83711367

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-3-prop-1-ynylbenzene?
The IUPAC name of 2-bromo-1-methoxy-3-prop-1-ynylbenzene (CID 42611829) is 2-bromo-1-methoxy-3-prop-1-ynylbenzene.
What is the SMILES notation for 2-bromo-1-methoxy-3-prop-1-ynylbenzene?
The canonical SMILES for 2-bromo-1-methoxy-3-prop-1-ynylbenzene is CC#Cc1cccc(OC)c1Br.
What is the InChIKey of 2-bromo-1-methoxy-3-prop-1-ynylbenzene?
The InChIKey is DTIZMALOVHKONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO/c1-3-5-8-6-4-7-9(12-2)10(8)11/h4,6-7H,1-2H3.
What are the key properties of 2-bromo-1-methoxy-3-prop-1-ynylbenzene?
2-bromo-1-methoxy-3-prop-1-ynylbenzene has a molecular weight of 225.08 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-3-prop-1-ynylbenzene is sourced from PubChem (CID 42611829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).