9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid

C11H11ClO3 — CID 57367897

IUPAC9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)CCCCO2
InChIInChI=1S/C11H11ClO3/c12-9-6-8(11(13)14)5-7-3-1-2-4-15-10(7)9/h5-6H,1-4H2,(H,13,14)
InChIKeyYBODZJGNBXHLTN-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.75
Rot. Bonds1

About 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid

9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid (PubChem CID 57367897) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
PubChem CID57367897
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2c(c1)CCCCO2
InChIInChI=1S/C11H11ClO3/c12-9-6-8(11(13)14)5-7-3-1-2-4-15-10(7)9/h5-6H,1-4H2,(H,13,14)
InChIKeyYBODZJGNBXHLTN-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-3,4-dihydro-2H-chromen-6-ol
CID 84659825
8-prop-2-ynyl-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 22716850
7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
(4R)-9-chloro-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxylic acid
CID 170582195
4-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 10679284
3,4-dihydro-2H-chromene-6,8-diol
CID 22903786
(4-amino-3-chlorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanone
CID 114747933
9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
CID 102149497
1-(6-chloro-3,4-dihydro-2H-chromen-8-yl)ethanone
CID 10560433

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid (CID 57367897) is 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid is O=C(O)c1cc(Cl)c2c(c1)CCCCO2.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The InChIKey is YBODZJGNBXHLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c12-9-6-8(11(13)14)5-7-3-1-2-4-15-10(7)9/h5-6H,1-4H2,(H,13,14).
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid has a molecular weight of 226.66 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid is sourced from PubChem (CID 57367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).