methyl 9H-1-benzazepine-8-carboxylate

C12H11NO2 — CID 151069100

IUPACmethyl 9H-1-benzazepine-8-carboxylate
SMILESCOC(=O)C1=CC=C2C=CC=CN=C2C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-6-5-9-4-2-3-7-13-11(9)8-10/h2-7H,8H2,1H3
InChIKeyMHTDXKIOLAYXBS-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.94
Rot. Bonds1

About methyl 9H-1-benzazepine-8-carboxylate

methyl 9H-1-benzazepine-8-carboxylate (PubChem CID 151069100) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 9H-1-benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 9H-1-benzazepine-8-carboxylate
PubChem CID151069100
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 9H-1-benzazepine-8-carboxylate
SMILESCOC(=O)C1=CC=C2C=CC=CN=C2C1
InChIInChI=1S/C12H11NO2/c1-15-12(14)10-6-5-9-4-2-3-7-13-11(9)8-10/h2-7H,8H2,1H3
InChIKeyMHTDXKIOLAYXBS-UHFFFAOYSA-N
XLogP1.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 9H-1,2-benzodiazepine-8-carboxylate
CID 69563911
Methyl 19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-1,3,5,7,10,12,14,16,18,20,22-undecaene-8-carboxylate
CID 87134208
methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506
Ethyl 6-propyl-2,3-dihydropyridine-5-carboxylate
CID 123519400
ethyl 9H-1,2-benzodiazepine-8-carboxylate
CID 139836536
tert-butyl 9H-3-benzazepine-8-carboxylate
CID 140097928
tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate
CID 141202729
Ethyl indeno[2,1-b]pyrrole-8-carboxylate
CID 141282379
methyl 5H-indeno[2,1-b]pyridine-6-carboxylate
CID 141297414
Methyl cyclohepta[f]indole-3-carboxylate
CID 141366427
methyl 4H-cyclohepta[b]pyridine-3-carboxylate
CID 141366480
ethane;methyl (Z,2E,5Z)-3-ethenylimino-2,5-di(ethylidene)oct-6-enoate
CID 141930228

Frequently Asked Questions

What is the IUPAC name of methyl 9H-1-benzazepine-8-carboxylate?
The IUPAC name of methyl 9H-1-benzazepine-8-carboxylate (CID 151069100) is methyl 9H-1-benzazepine-8-carboxylate.
What is the SMILES notation for methyl 9H-1-benzazepine-8-carboxylate?
The canonical SMILES for methyl 9H-1-benzazepine-8-carboxylate is COC(=O)C1=CC=C2C=CC=CN=C2C1.
What is the InChIKey of methyl 9H-1-benzazepine-8-carboxylate?
The InChIKey is MHTDXKIOLAYXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12(14)10-6-5-9-4-2-3-7-13-11(9)8-10/h2-7H,8H2,1H3.
What are the key properties of methyl 9H-1-benzazepine-8-carboxylate?
methyl 9H-1-benzazepine-8-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9H-1-benzazepine-8-carboxylate is sourced from PubChem (CID 151069100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).