1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene

C13H15ClO — CID 63821201

IUPAC1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene
SMILESCOc1cc2c3c(c1)C(Cl)CC3CCC2
InChIInChI=1S/C13H15ClO/c1-15-10-5-8-3-2-4-9-6-12(14)11(7-10)13(8)9/h5,7,9,12H,2-4,6H2,1H3
InChIKeyYEWOOJRPYBAAGC-UHFFFAOYSA-N
MW222.71 g/mol
LogP3.80
Rot. Bonds1

About 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene

1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene (PubChem CID 63821201) has the molecular formula C13H15ClO and a molecular weight of 222.71 g/mol. Its IUPAC name is 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene.

Molecular Properties

Compound Name1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene
PubChem CID63821201
Molecular FormulaC13H15ClO
Molecular Weight222.71 g/mol
Exact Mass222.08
IUPAC Name1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene
SMILESCOc1cc2c3c(c1)C(Cl)CC3CCC2
InChIInChI=1S/C13H15ClO/c1-15-10-5-8-3-2-4-9-6-12(14)11(7-10)13(8)9/h5,7,9,12H,2-4,6H2,1H3
InChIKeyYEWOOJRPYBAAGC-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.71
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-8-iodo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 131111271
7-methoxy-N,2-dimethyl-1,2,3,3a,4,5-hexahydroacenaphthylen-1-amine
CID 79726190
CID 90770996
CID 90770996
6,8-dimethoxy-1-[methoxy(methylsulfanyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 10912995
(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 71756873
7,15,23-trimethoxytetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene-25,26,27-triol
CID 102526280
N-cyclobutyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79239587
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propan-1-ol
CID 43206577
1-bromo-5-chloro-7-methoxy-1,2,3,4-tetrahydronaphthalene
CID 62736738
(1R)-5-methoxy-7-methyl-2,3-dihydro-1H-inden-1-amine
CID 130682288
14-methoxybicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-16-ol
CID 11196307
N-cyclohexyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79239408

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene?
The IUPAC name of 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene (CID 63821201) is 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene.
What is the SMILES notation for 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene?
The canonical SMILES for 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene is COc1cc2c3c(c1)C(Cl)CC3CCC2.
What is the InChIKey of 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene?
The InChIKey is YEWOOJRPYBAAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO/c1-15-10-5-8-3-2-4-9-6-12(14)11(7-10)13(8)9/h5,7,9,12H,2-4,6H2,1H3.
What are the key properties of 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene?
1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene has a molecular weight of 222.71 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-methoxy-1,2,3,3a,4,5-hexahydroacenaphthylene is sourced from PubChem (CID 63821201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).