1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C14H19Cl — CID 171768970

IUPAC1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)C1CCCCc2c(Cl)cccc21
InChIInChI=1S/C14H19Cl/c1-10(2)11-6-3-4-7-13-12(11)8-5-9-14(13)15/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyAAJDYZUGXRNRMH-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.81
Rot. Bonds1

About 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 171768970) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID171768970
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)C1CCCCc2c(Cl)cccc21
InChIInChI=1S/C14H19Cl/c1-10(2)11-6-3-4-7-13-12(11)8-5-9-14(13)15/h5,8-11H,3-4,6-7H2,1-2H3
InChIKeyAAJDYZUGXRNRMH-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 171768970) is 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC(C)C1CCCCc2c(Cl)cccc21.
What is the InChIKey of 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is AAJDYZUGXRNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-10(2)11-6-3-4-7-13-12(11)8-5-9-14(13)15/h5,8-11H,3-4,6-7H2,1-2H3.
What are the key properties of 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 222.76 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 171768970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).