6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid

C13H16ClNO3 — CID 19853899

IUPAC6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid
SMILESCC1(C)CCCc2c(N)c(Cl)cc(C(=O)O)c2O1
InChIInChI=1S/C13H16ClNO3/c1-13(2)5-3-4-7-10(15)9(14)6-8(12(16)17)11(7)18-13/h6H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyMUNKUMJTLIIYNK-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.11
Rot. Bonds1

About 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid

6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid (PubChem CID 19853899) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid
PubChem CID19853899
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid
SMILESCC1(C)CCCc2c(N)c(Cl)cc(C(=O)O)c2O1
InChIInChI=1S/C13H16ClNO3/c1-13(2)5-3-4-7-10(15)9(14)6-8(12(16)17)11(7)18-13/h6H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyMUNKUMJTLIIYNK-UHFFFAOYSA-N
XLogP3.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid?
The IUPAC name of 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid (CID 19853899) is 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid.
What is the SMILES notation for 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid?
The canonical SMILES for 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid is CC1(C)CCCc2c(N)c(Cl)cc(C(=O)O)c2O1.
What is the InChIKey of 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid?
The InChIKey is MUNKUMJTLIIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-13(2)5-3-4-7-10(15)9(14)6-8(12(16)17)11(7)18-13/h6H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid?
6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid is sourced from PubChem (CID 19853899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).