9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid

C11H11ClO4 — CID 83672373

IUPAC9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1(O)CCCOc2c(Cl)cccc21
InChIInChI=1S/C11H11ClO4/c12-8-4-1-3-7-9(8)16-6-2-5-11(7,15)10(13)14/h1,3-4,15H,2,5-6H2,(H,13,14)
InChIKeyIZSLDZBTPCZRKF-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.78
Rot. Bonds1

About 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid

9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid (PubChem CID 83672373) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
PubChem CID83672373
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1(O)CCCOc2c(Cl)cccc21
InChIInChI=1S/C11H11ClO4/c12-8-4-1-3-7-9(8)16-6-2-5-11(7,15)10(13)14/h1,3-4,15H,2,5-6H2,(H,13,14)
InChIKeyIZSLDZBTPCZRKF-UHFFFAOYSA-N
XLogP1.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid
CID 83672375
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-hydroxy-5-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83908872
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutane-1-carboxylic acid
CID 117477995
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one
CID 146840720
1-amino-5-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911210
8-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12595559

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The IUPAC name of 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid (CID 83672373) is 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid.
What is the SMILES notation for 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The canonical SMILES for 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid is O=C(O)C1(O)CCCOc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
The InChIKey is IZSLDZBTPCZRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-8-4-1-3-7-9(8)16-6-2-5-11(7,15)10(13)14/h1,3-4,15H,2,5-6H2,(H,13,14).
What are the key properties of 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid?
9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid has a molecular weight of 242.66 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carboxylic acid is sourced from PubChem (CID 83672373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).