methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate

C12H15NO2 — CID 90470234

IUPACmethyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC2=C1CCCC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)13-9-5-4-7-10-6-2-3-8-11(10)13/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyBULHBVYVQDRQJL-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.97
Rot. Bonds

About methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate

methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 90470234) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID90470234
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate
SMILESCOC(=O)N1C=CC=CC2=C1CCCC2
InChIInChI=1S/C12H15NO2/c1-15-12(14)13-9-5-4-7-10-6-2-3-8-11(10)13/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyBULHBVYVQDRQJL-UHFFFAOYSA-N
XLogP2.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate (CID 90470234) is methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate is COC(=O)N1C=CC=CC2=C1CCCC2.
What is the InChIKey of methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is BULHBVYVQDRQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)13-9-5-4-7-10-6-2-3-8-11(10)13/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate?
methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7,8,9-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 90470234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).