1-chloro-3-ethynyl-2-(2-methylpropyl)benzene

C12H13Cl — CID 88810766

IUPAC1-chloro-3-ethynyl-2-(2-methylpropyl)benzene
SMILESC#Cc1cccc(Cl)c1CC(C)C
InChIInChI=1S/C12H13Cl/c1-4-10-6-5-7-12(13)11(10)8-9(2)3/h1,5-7,9H,8H2,2-3H3
InChIKeyVIGLDSSXOUHMLE-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.52
Rot. Bonds2

About 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene

1-chloro-3-ethynyl-2-(2-methylpropyl)benzene (PubChem CID 88810766) has the molecular formula C12H13Cl and a molecular weight of 192.69 g/mol. Its IUPAC name is 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-chloro-3-ethynyl-2-(2-methylpropyl)benzene
PubChem CID88810766
Molecular FormulaC12H13Cl
Molecular Weight192.69 g/mol
Exact Mass192.07
IUPAC Name1-chloro-3-ethynyl-2-(2-methylpropyl)benzene
SMILESC#Cc1cccc(Cl)c1CC(C)C
InChIInChI=1S/C12H13Cl/c1-4-10-6-5-7-12(13)11(10)8-9(2)3/h1,5-7,9H,8H2,2-3H3
InChIKeyVIGLDSSXOUHMLE-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dichloro-2-(3-chloro-2-methylbutyl)benzene
CID 63459849
1-(2,6-dichlorophenyl)but-3-yn-2-ylhydrazine
CID 105209754
1-(2,6-dichlorophenyl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 79574139
1-(2,6-dichlorophenyl)-4-methyl-N-propylpentan-2-amine
CID 63412621
(2R)-2-[1-(2,6-dichlorophenyl)propan-2-ylamino]propan-1-ol
CID 103846383
1,3-diiodo-2-(2-methylpropyl)benzene
CID 59615643
1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene
CID 87557848
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
2-[(2,6-dichlorophenyl)methyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63520801
1-(2,6-dichlorophenyl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 62604150
2-(2,6-dichlorophenyl)-1-[3-(2-methylpropyl)phenyl]ethanone
CID 116543159
1-(2,6-dichlorophenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65134967

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene?
The IUPAC name of 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene (CID 88810766) is 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene.
What is the SMILES notation for 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene?
The canonical SMILES for 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene is C#Cc1cccc(Cl)c1CC(C)C.
What is the InChIKey of 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene?
The InChIKey is VIGLDSSXOUHMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl/c1-4-10-6-5-7-12(13)11(10)8-9(2)3/h1,5-7,9H,8H2,2-3H3.
What are the key properties of 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene?
1-chloro-3-ethynyl-2-(2-methylpropyl)benzene has a molecular weight of 192.69 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethynyl-2-(2-methylpropyl)benzene is sourced from PubChem (CID 88810766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).