5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C14H19Cl — CID 63514784

IUPAC5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)c1ccc2c(c1)C(Cl)CCCC2
InChIInChI=1S/C14H19Cl/c1-10(2)12-8-7-11-5-3-4-6-14(15)13(11)9-12/h7-10,14H,3-6H2,1-2H3
InChIKeyNKGYYUOZFKXVBJ-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.82
Rot. Bonds1

About 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63514784) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63514784
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCC(C)c1ccc2c(c1)C(Cl)CCCC2
InChIInChI=1S/C14H19Cl/c1-10(2)12-8-7-11-5-3-4-6-14(15)13(11)9-12/h7-10,14H,3-6H2,1-2H3
InChIKeyNKGYYUOZFKXVBJ-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 63513038
8-propan-2-yl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene
CID 58257789
ethane;methane;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 160891896
1-chloro-7-cyclohexyl-1,2,3,4-tetrahydronaphthalene
CID 63512844
5-chloro-2,3-diethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 115483297
2-(6-propan-2-yl-2,3-dihydro-1H-inden-1-yl)ethanamine
CID 82076845
1-tert-butyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 140575897
(E)-N,2-dimethyl-3-(7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl)prop-1-en-1-amine
CID 143737552
2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
6-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63431080
2-chloro-1-(1-cyclohexyl-7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 67538427
N-[[4-(dimethylamino)phenyl]methyl]-7-propan-2-yl-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10162195

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63514784) is 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CC(C)c1ccc2c(c1)C(Cl)CCCC2.
What is the InChIKey of 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is NKGYYUOZFKXVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-10(2)12-8-7-11-5-3-4-6-14(15)13(11)9-12/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 222.76 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propan-2-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63514784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).