methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate

C11H13NO3 — CID 115098661

IUPACmethyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1NCCCO2
InChIInChI=1S/C11H13NO3/c1-14-11(13)8-4-2-5-9-10(8)12-6-3-7-15-9/h2,4-5,12H,3,6-7H2,1H3
InChIKeyKXBYDXAZMXAHFL-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.67
Rot. Bonds1

About methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate

methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate (PubChem CID 115098661) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
PubChem CID115098661
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1NCCCO2
InChIInChI=1S/C11H13NO3/c1-14-11(13)8-4-2-5-9-10(8)12-6-3-7-15-9/h2,4-5,12H,3,6-7H2,1H3
InChIKeyKXBYDXAZMXAHFL-UHFFFAOYSA-N
XLogP1.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 14988451
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
methyl 4-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 14373655
methyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
CID 175626088
2,2-dimethylpropane;5-methoxy-3,4-dihydro-2H-1,4-benzoxazine
CID 159928014
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylate
CID 115095927
methyl 6-oxo-1,2,3,4,5,7-hexahydroazepino[3,2-c]quinoline-8-carboxylate
CID 58199972
methyl (3S)-3-amino-2,3-dihydro-1-benzofuran-4-carboxylate
CID 130722266
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate?
The IUPAC name of methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate (CID 115098661) is methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate.
What is the SMILES notation for methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate?
The canonical SMILES for methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate is COC(=O)c1cccc2c1NCCCO2.
What is the InChIKey of methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate?
The InChIKey is KXBYDXAZMXAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-14-11(13)8-4-2-5-9-10(8)12-6-3-7-15-9/h2,4-5,12H,3,6-7H2,1H3.
What are the key properties of methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate?
methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,4,5-tetrahydro-1,5-benzoxazepine-6-carboxylate is sourced from PubChem (CID 115098661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).