(7-methoxy-2-methyl-4H-azepin-3-yl)methanol

C9H13NO2 — CID 143055739

IUPAC(7-methoxy-2-methyl-4H-azepin-3-yl)methanol
SMILESCOC1=NC(C)=C(CO)CC=C1
InChIInChI=1S/C9H13NO2/c1-7-8(6-11)4-3-5-9(10-7)12-2/h3,5,11H,4,6H2,1-2H3
InChIKeyXIUPIGCVXZQCMA-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.26
Rot. Bonds1

About (7-methoxy-2-methyl-4H-azepin-3-yl)methanol

(7-methoxy-2-methyl-4H-azepin-3-yl)methanol (PubChem CID 143055739) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (7-methoxy-2-methyl-4H-azepin-3-yl)methanol.

Molecular Properties

Compound Name(7-methoxy-2-methyl-4H-azepin-3-yl)methanol
PubChem CID143055739
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(7-methoxy-2-methyl-4H-azepin-3-yl)methanol
SMILESCOC1=NC(C)=C(CO)CC=C1
InChIInChI=1S/C9H13NO2/c1-7-8(6-11)4-3-5-9(10-7)12-2/h3,5,11H,4,6H2,1-2H3
InChIKeyXIUPIGCVXZQCMA-UHFFFAOYSA-N
XLogP1.26
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-methyl-4H-azepin-3-yl)methanol?
The IUPAC name of (7-methoxy-2-methyl-4H-azepin-3-yl)methanol (CID 143055739) is (7-methoxy-2-methyl-4H-azepin-3-yl)methanol.
What is the SMILES notation for (7-methoxy-2-methyl-4H-azepin-3-yl)methanol?
The canonical SMILES for (7-methoxy-2-methyl-4H-azepin-3-yl)methanol is COC1=NC(C)=C(CO)CC=C1.
What is the InChIKey of (7-methoxy-2-methyl-4H-azepin-3-yl)methanol?
The InChIKey is XIUPIGCVXZQCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7-8(6-11)4-3-5-9(10-7)12-2/h3,5,11H,4,6H2,1-2H3.
What are the key properties of (7-methoxy-2-methyl-4H-azepin-3-yl)methanol?
(7-methoxy-2-methyl-4H-azepin-3-yl)methanol has a molecular weight of 167.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-methyl-4H-azepin-3-yl)methanol is sourced from PubChem (CID 143055739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).