4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C12H14Cl2O — CID 104546674

IUPAC4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1ccc(Cl)c2c1CCCCC2Cl
InChIInChI=1S/C12H14Cl2O/c1-15-11-7-6-10(14)12-8(11)4-2-3-5-9(12)13/h6-7,9H,2-5H2,1H3
InChIKeyFVFPBJRXEGIIKF-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.35
Rot. Bonds1

About 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 104546674) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID104546674
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1ccc(Cl)c2c1CCCCC2Cl
InChIInChI=1S/C12H14Cl2O/c1-15-11-7-6-10(14)12-8(11)4-2-3-5-9(12)13/h6-7,9H,2-5H2,1H3
InChIKeyFVFPBJRXEGIIKF-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,8-dichloro-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 104546666
5-chloro-1-methoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 62735461
(5S)-4-chloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 104546659
1-chloro-4,7-dimethoxy-2,3-dihydro-1H-indene
CID 61383826
7-chloro-4-methoxy-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine
CID 18386395
1-[(1R)-8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 21120088
8-chloro-5-methoxy-N-methyl-N-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrobromide
CID 138400676
N-(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylprop-2-enamide
CID 127267426
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 105057519
5-chloro-6,9-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737870
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
CID 167913171
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 104546674) is 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1ccc(Cl)c2c1CCCCC2Cl.
What is the InChIKey of 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is FVFPBJRXEGIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-15-11-7-6-10(14)12-8(11)4-2-3-5-9(12)13/h6-7,9H,2-5H2,1H3.
What are the key properties of 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 245.15 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 104546674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).