3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one

C13H8ClNO2 — CID 86656744

IUPAC3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2ccccc2OCc2nc(Cl)ccc21
InChIInChI=1S/C13H8ClNO2/c14-12-6-5-8-10(15-12)7-17-11-4-2-1-3-9(11)13(8)16/h1-6H,7H2
InChIKeyKAOGIKCULSBCKT-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.86
Rot. Bonds

About 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one

3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one (PubChem CID 86656744) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one.

Molecular Properties

Compound Name3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
PubChem CID86656744
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2ccccc2OCc2nc(Cl)ccc21
InChIInChI=1S/C13H8ClNO2/c14-12-6-5-8-10(15-12)7-17-11-4-2-1-3-9(11)13(8)16/h1-6H,7H2
InChIKeyKAOGIKCULSBCKT-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-(phenoxymethyl)-2H-pyrano[2,3-b]pyridin-4(3H)-one
CID 53318411
Methyl 6-[(4-chloro-2-methylphenoxy)methyl]-2-pyridinecarboxylate
CID 155153758
2-(2-Methoxyphenyl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 8852925
3-[2-(4-chlorophenyl)-5H-chromeno[4,3-b]pyridin-4-yl]-4H-chromen-4-one
CID 17757055
(5-Chloro-2-prop-2-enoxyphenyl)-pyridin-3-ylmethanone
CID 118713004
2-Chloro-6-(2-methoxyphenyl)nicotinic acid
CID 828504
8-fluoro-11H-10-oxa-1-aza-dibenzo[a,d]cyclohepten-5-one
CID 10443785
2-(2-Chlorophenoxy)-6-(2,3-difluorophenyl)nicotinaldehyde
CID 59584976
2-(5-Chloro-2-methylphenoxy)-6-(2,3-difluorophenyl)pyridine-3-carbaldehyde
CID 59584996
2-Chloro-9-fluorochromeno[2,3-b]pyridin-5-one
CID 132168059
2-chloro-8-[4-(trifluoromethyl)phenoxy]-7,8-dihydro-6H-quinolin-5-one
CID 135373660
2-chloro-8-[3-fluoro-4-(trifluoromethyl)phenoxy]-7,8-dihydro-6H-quinolin-5-one
CID 137379300

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The IUPAC name of 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one (CID 86656744) is 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one.
What is the SMILES notation for 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The canonical SMILES for 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one is O=C1c2ccccc2OCc2nc(Cl)ccc21.
What is the InChIKey of 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The InChIKey is KAOGIKCULSBCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-12-6-5-8-10(15-12)7-17-11-4-2-1-3-9(11)13(8)16/h1-6H,7H2.
What are the key properties of 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one has a molecular weight of 245.67 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one is sourced from PubChem (CID 86656744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).