2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene

C12H11BrO — CID 138985603

IUPAC2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
SMILESC#Cc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C12H11BrO/c1-2-9-5-6-12(11(13)7-9)14-8-10-3-4-10/h1,5-7,10H,3-4,8H2
InChIKeyGRECQUKGSUVAGN-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene

2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene (PubChem CID 138985603) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene.

Molecular Properties

Compound Name2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
PubChem CID138985603
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
SMILESC#Cc1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C12H11BrO/c1-2-9-5-6-12(11(13)7-9)14-8-10-3-4-10/h1,5-7,10H,3-4,8H2
InChIKeyGRECQUKGSUVAGN-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.22
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

1-(cyclohexylmethoxy)-4-ethynyl-2-methylbenzene
CID 138962091
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine
CID 134311171
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
S-[3-bromo-4-(cyclopropylmethoxy)phenoxy]thiohydroxylamine;ethane
CID 144832890
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
2-bromo-1-(cyclopropylmethoxy)-4-(methylsulfanylmethyl)benzene
CID 139341709
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]-N-methoxymethanamine
CID 117460986
[3-bromo-4-(cyclobutylmethoxy)phenyl]methanamine
CID 65457318
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
CID 88914507
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene?
The IUPAC name of 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene (CID 138985603) is 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene.
What is the SMILES notation for 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene?
The canonical SMILES for 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene is C#Cc1ccc(OCC2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene?
The InChIKey is GRECQUKGSUVAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-2-9-5-6-12(11(13)7-9)14-8-10-3-4-10/h1,5-7,10H,3-4,8H2.
What are the key properties of 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene?
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene has a molecular weight of 251.12 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene is sourced from PubChem (CID 138985603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).