(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate

C12H17NO2 — CID 143310488

IUPAC(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC(C)C(C)=C(C)C=N1
InChIInChI=1S/C12H17NO2/c1-8-5-12(7-15-11(4)14)13-6-9(2)10(8)3/h5-6,8H,7H2,1-4H3
InChIKeyAJNGVRHXCAZTNS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.49
Rot. Bonds2

About (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate

(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate (PubChem CID 143310488) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate
PubChem CID143310488
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate
SMILESCC(=O)OCC1=CC(C)C(C)=C(C)C=N1
InChIInChI=1S/C12H17NO2/c1-8-5-12(7-15-11(4)14)13-6-9(2)10(8)3/h5-6,8H,7H2,1-4H3
InChIKeyAJNGVRHXCAZTNS-UHFFFAOYSA-N
XLogP2.49
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate?
The IUPAC name of (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate (CID 143310488) is (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate.
What is the SMILES notation for (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate?
The canonical SMILES for (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate is CC(=O)OCC1=CC(C)C(C)=C(C)C=N1.
What is the InChIKey of (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate?
The InChIKey is AJNGVRHXCAZTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-12(7-15-11(4)14)13-6-9(2)10(8)3/h5-6,8H,7H2,1-4H3.
What are the key properties of (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate?
(4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate has a molecular weight of 207.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trimethyl-4H-azepin-2-yl)methyl acetate is sourced from PubChem (CID 143310488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).