methyl 2-methoxy-3H-azepine-5-carboxylate

C9H11NO3 — CID 13225920

IUPACmethyl 2-methoxy-3H-azepine-5-carboxylate
SMILESCOC(=O)C1=CCC(OC)=NC=C1
InChIInChI=1S/C9H11NO3/c1-12-8-4-3-7(5-6-10-8)9(11)13-2/h3,5-6H,4H2,1-2H3
InChIKeySXHUIXVXKURMSH-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.05
Rot. Bonds1

About methyl 2-methoxy-3H-azepine-5-carboxylate

methyl 2-methoxy-3H-azepine-5-carboxylate (PubChem CID 13225920) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-methoxy-3H-azepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-3H-azepine-5-carboxylate
PubChem CID13225920
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-methoxy-3H-azepine-5-carboxylate
SMILESCOC(=O)C1=CCC(OC)=NC=C1
InChIInChI=1S/C9H11NO3/c1-12-8-4-3-7(5-6-10-8)9(11)13-2/h3,5-6H,4H2,1-2H3
InChIKeySXHUIXVXKURMSH-UHFFFAOYSA-N
XLogP1.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 13225919
CID 13225919
CID 13642136
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CID 53707828
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CID 70075217
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CID 87212401
CID 87212401
CID 123258767
CID 123258767
CID 123513977
CID 123513977
CID 124133394
CID 124133394
CID 124133595
CID 124133595
CID 141929342
CID 141929342
CID 142828308
CID 142828308
CID 142907848
CID 142907848

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3H-azepine-5-carboxylate?
The IUPAC name of methyl 2-methoxy-3H-azepine-5-carboxylate (CID 13225920) is methyl 2-methoxy-3H-azepine-5-carboxylate.
What is the SMILES notation for methyl 2-methoxy-3H-azepine-5-carboxylate?
The canonical SMILES for methyl 2-methoxy-3H-azepine-5-carboxylate is COC(=O)C1=CCC(OC)=NC=C1.
What is the InChIKey of methyl 2-methoxy-3H-azepine-5-carboxylate?
The InChIKey is SXHUIXVXKURMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-12-8-4-3-7(5-6-10-8)9(11)13-2/h3,5-6H,4H2,1-2H3.
What are the key properties of methyl 2-methoxy-3H-azepine-5-carboxylate?
methyl 2-methoxy-3H-azepine-5-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3H-azepine-5-carboxylate is sourced from PubChem (CID 13225920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).