7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one

C11H10ClNO2 — CID 13446069

IUPAC7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one
SMILESCNC1=CC(=O)c2cc(Cl)ccc2OC1
InChIInChI=1S/C11H10ClNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3
InChIKeyDAJQGGKRPPXIHB-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.02
Rot. Bonds1

About 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one

7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one (PubChem CID 13446069) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one
PubChem CID13446069
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one
SMILESCNC1=CC(=O)c2cc(Cl)ccc2OC1
InChIInChI=1S/C11H10ClNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3
InChIKeyDAJQGGKRPPXIHB-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 30272
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CID 134158064
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CID 153626991
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one?
The IUPAC name of 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one (CID 13446069) is 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one.
What is the SMILES notation for 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one?
The canonical SMILES for 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one is CNC1=CC(=O)c2cc(Cl)ccc2OC1.
What is the InChIKey of 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one?
The InChIKey is DAJQGGKRPPXIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-13-8-5-10(14)9-4-7(12)2-3-11(9)15-6-8/h2-5,13H,6H2,1H3.
What are the key properties of 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one?
7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one has a molecular weight of 223.66 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(methylamino)-2H-1-benzoxepin-5-one is sourced from PubChem (CID 13446069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).