dimethyl 1H-azepine-2,5-dicarboxylate

C10H11NO4 — CID 12672360

IUPACdimethyl 1H-azepine-2,5-dicarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)NC=C1
InChIInChI=1S/C10H11NO4/c1-14-9(12)7-3-4-8(10(13)15-2)11-6-5-7/h3-6,11H,1-2H3
InChIKeyFANKPNPGRDKSMW-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.26
Rot. Bonds2

About dimethyl 1H-azepine-2,5-dicarboxylate

dimethyl 1H-azepine-2,5-dicarboxylate (PubChem CID 12672360) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is dimethyl 1H-azepine-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1H-azepine-2,5-dicarboxylate
PubChem CID12672360
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Namedimethyl 1H-azepine-2,5-dicarboxylate
SMILESCOC(=O)C1=CC=C(C(=O)OC)NC=C1
InChIInChI=1S/C10H11NO4/c1-14-9(12)7-3-4-8(10(13)15-2)11-6-5-7/h3-6,11H,1-2H3
InChIKeyFANKPNPGRDKSMW-UHFFFAOYSA-N
XLogP0.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-ethyl 2-O,5-O-dimethyl azepine-1,2,5-tricarboxylate
CID 339345
Dimethyl 1,4-dihydropyridine-2,4-dicarboxylate
CID 15415203
Methyl 1H-azepine-4-carboxylate
CID 45090089
ethyl 1H-azepine-4-carboxylate
CID 69484568
tert-butyl 1H-azepine-2-carboxylate
CID 69699024
ethyl 1H-azepine-2-carboxylate
CID 70002406
methyl 1H-azepine-2-carboxylate
CID 70074266
ethyl 4-methyl-1H-azepine-2-carboxylate
CID 122519599
diethyl 1H-azepine-2,6-dicarboxylate
CID 142687005
methyl (2Z)-4-methyl-2-(methylamino)penta-2,4-dienoate
CID 144071827
diethyl 1H-azepine-2,5-dicarboxylate
CID 153734685
methyl 2H-2-benzazepine-3-carboxylate
CID 153876306

Frequently Asked Questions

What is the IUPAC name of dimethyl 1H-azepine-2,5-dicarboxylate?
The IUPAC name of dimethyl 1H-azepine-2,5-dicarboxylate (CID 12672360) is dimethyl 1H-azepine-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1H-azepine-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1H-azepine-2,5-dicarboxylate is COC(=O)C1=CC=C(C(=O)OC)NC=C1.
What is the InChIKey of dimethyl 1H-azepine-2,5-dicarboxylate?
The InChIKey is FANKPNPGRDKSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-14-9(12)7-3-4-8(10(13)15-2)11-6-5-7/h3-6,11H,1-2H3.
What are the key properties of dimethyl 1H-azepine-2,5-dicarboxylate?
dimethyl 1H-azepine-2,5-dicarboxylate has a molecular weight of 209.20 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1H-azepine-2,5-dicarboxylate is sourced from PubChem (CID 12672360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).