(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one

C12H10Cl2O2 — CID 10106484

IUPAC(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](C2)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H10Cl2O2/c1-16-7-3-2-6-4-9-10(8(6)5-7)12(13,14)11(9)15/h2-3,5,9-10H,4H2,1H3/t9-,10+/m0/s1
InChIKeyPVKPKJHDCWKUNC-VHSXEESVSA-N
MW257.12 g/mol
LogP2.71
Rot. Bonds1

About (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one

(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one (PubChem CID 10106484) has the molecular formula C12H10Cl2O2 and a molecular weight of 257.12 g/mol. Its IUPAC name is (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one.

Molecular Properties

Compound Name(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
PubChem CID10106484
Molecular FormulaC12H10Cl2O2
Molecular Weight257.12 g/mol
Exact Mass256.01
IUPAC Name(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](C2)C(=O)C1(Cl)Cl
InChIInChI=1S/C12H10Cl2O2/c1-16-7-3-2-6-4-9-10(8(6)5-7)12(13,14)11(9)15/h2-3,5,9-10H,4H2,1H3/t9-,10+/m0/s1
InChIKeyPVKPKJHDCWKUNC-VHSXEESVSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one with MolForge

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Related Compounds

4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
CID 81421647
2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
CID 2776683
(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 7055849
7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
CID 14613768
1-chloro-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79725548
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
1-bromo-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79726232
6-methoxy-10-(4-methoxyphenyl)-3,3-dimethyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthrene
CID 66652696
6-methoxy-2-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine 1-oxide
CID 79368004
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510

Frequently Asked Questions

What is the IUPAC name of (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The IUPAC name of (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one (CID 10106484) is (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one.
What is the SMILES notation for (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The canonical SMILES for (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one is COc1ccc2c(c1)[C@@H]1[C@H](C2)C(=O)C1(Cl)Cl.
What is the InChIKey of (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
The InChIKey is PVKPKJHDCWKUNC-VHSXEESVSA-N. The full InChI is InChI=1S/C12H10Cl2O2/c1-16-7-3-2-6-4-9-10(8(6)5-7)12(13,14)11(9)15/h2-3,5,9-10H,4H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one?
(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one has a molecular weight of 257.12 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one is sourced from PubChem (CID 10106484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).