methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C12H11FO3 — CID 141404727

IUPACmethyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1cccc2c1OCC1C(F)C21
InChIInChI=1S/C12H11FO3/c1-15-12(14)7-4-2-3-6-9-8(10(9)13)5-16-11(6)7/h2-4,8-10H,5H2,1H3
InChIKeyCDGOBGIMKYJNQQ-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.92
Rot. Bonds1

About methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 141404727) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
PubChem CID141404727
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Namemethyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
SMILESCOC(=O)c1cccc2c1OCC1C(F)C21
InChIInChI=1S/C12H11FO3/c1-15-12(14)7-4-2-3-6-9-8(10(9)13)5-16-11(6)7/h2-4,8-10H,5H2,1H3
InChIKeyCDGOBGIMKYJNQQ-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
methyl 3-methyl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 67374009
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
methyl 3-(aminomethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84628331
methyl 2,5-dihydro-1-benzoxepine-9-carboxylate
CID 45043281
methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
CID 131534145
methyl (3R)-6-(2-hydroxybenzoyl)-3-methyl-3,4-dihydro-2H-chromene-8-carboxylate
CID 24860019
methyl 3-(2-aminoethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 84633746
3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 151371339
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340

Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The IUPAC name of methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 141404727) is methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.
What is the SMILES notation for methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The canonical SMILES for methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is COC(=O)c1cccc2c1OCC1C(F)C21.
What is the InChIKey of methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
The InChIKey is CDGOBGIMKYJNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-15-12(14)7-4-2-3-6-9-8(10(9)13)5-16-11(6)7/h2-4,8-10H,5H2,1H3.
What are the key properties of methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?
methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 222.21 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 141404727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).