1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene

C12H13ClO — CID 71770512

IUPAC1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene
SMILESCC(C)(C)OC#Cc1ccccc1Cl
InChIInChI=1S/C12H13ClO/c1-12(2,3)14-9-8-10-6-4-5-7-11(10)13/h4-7H,1-3H3
InChIKeyAFJDKBFWJAVJMZ-UHFFFAOYSA-N
MW208.69 g/mol
LogP3.46
Rot. Bonds

About 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene

1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene (PubChem CID 71770512) has the molecular formula C12H13ClO and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene
PubChem CID71770512
Molecular FormulaC12H13ClO
Molecular Weight208.69 g/mol
Exact Mass208.07
IUPAC Name1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene
SMILESCC(C)(C)OC#Cc1ccccc1Cl
InChIInChI=1S/C12H13ClO/c1-12(2,3)14-9-8-10-6-4-5-7-11(10)13/h4-7H,1-3H3
InChIKeyAFJDKBFWJAVJMZ-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.46
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

(E)-4-(2-Chloro-phenyl)-but-3-en-2-one
CID 5372820
1-Chloro-2-ethylbenzene
CID 6995
1-Chloro-2-ethynylbenzene
CID 585995
Methyl 3-(2-chlorophenyl)prop-2-ynoate
CID 825796
1-Allyl-2-chlorobenzene
CID 576061
1-Chloro-2-(phenylethynyl)benzene
CID 25116
1-Chloro-2-(prop-1-EN-2-YL)benzene
CID 10968208
o-Chloropropylbenzene
CID 519393
Benzene, 1-chloro-4-(1-propynyl)-
CID 575538
(E)-1-Chloro-2-propenylbenzene
CID 14419677
1-chloro-2-[(E)-2-fluoronon-1-en-3-ynyl]benzene
CID 102385000
4-(4-Chlorophenyl)but-3-yn-2-one
CID 596077

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene?
The IUPAC name of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene (CID 71770512) is 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene?
The canonical SMILES for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene is CC(C)(C)OC#Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene?
The InChIKey is AFJDKBFWJAVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO/c1-12(2,3)14-9-8-10-6-4-5-7-11(10)13/h4-7H,1-3H3.
What are the key properties of 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene?
1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene has a molecular weight of 208.69 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethynyl]benzene is sourced from PubChem (CID 71770512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).