methyl 11H-benzo[c][1]benzazepine-1-carboxylate

C16H13NO2 — CID 46889923

IUPACmethyl 11H-benzo[c][1]benzazepine-1-carboxylate
SMILESCOC(=O)c1cccc2c1Cc1ccccc1C=N2
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-7-4-8-15-14(13)9-11-5-2-3-6-12(11)10-17-15/h2-8,10H,9H2,1H3
InChIKeyHOEAQVHRGYIZEL-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.13
Rot. Bonds1

About methyl 11H-benzo[c][1]benzazepine-1-carboxylate

methyl 11H-benzo[c][1]benzazepine-1-carboxylate (PubChem CID 46889923) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 11H-benzo[c][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 11H-benzo[c][1]benzazepine-1-carboxylate
PubChem CID46889923
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Namemethyl 11H-benzo[c][1]benzazepine-1-carboxylate
SMILESCOC(=O)c1cccc2c1Cc1ccccc1C=N2
InChIInChI=1S/C16H13NO2/c1-19-16(18)13-7-4-8-15-14(13)9-11-5-2-3-6-12(11)10-17-15/h2-8,10H,9H2,1H3
InChIKeyHOEAQVHRGYIZEL-UHFFFAOYSA-N
XLogP3.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 11H-benzo[c][1]benzazepine-3-carboxylate
CID 42635521
4-chlorobutyl 11H-benzo[c][1]benzazepine-10-carboxylate
CID 89019451
methyl 9H-xanthene-1-carboxylate
CID 66809757
dimethyl 9,10-dihydroanthracene-1,2-dicarboxylate
CID 102522835
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl benzo[b][1,4]benzothiazepine-9-carboxylate
CID 13013929
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
11H-pyrido[3,2-c][2]benzazepine
CID 70634611
methyl 3-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 130041121
CID 154092546
CID 154092546
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700

Frequently Asked Questions

What is the IUPAC name of methyl 11H-benzo[c][1]benzazepine-1-carboxylate?
The IUPAC name of methyl 11H-benzo[c][1]benzazepine-1-carboxylate (CID 46889923) is methyl 11H-benzo[c][1]benzazepine-1-carboxylate.
What is the SMILES notation for methyl 11H-benzo[c][1]benzazepine-1-carboxylate?
The canonical SMILES for methyl 11H-benzo[c][1]benzazepine-1-carboxylate is COC(=O)c1cccc2c1Cc1ccccc1C=N2.
What is the InChIKey of methyl 11H-benzo[c][1]benzazepine-1-carboxylate?
The InChIKey is HOEAQVHRGYIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-16(18)13-7-4-8-15-14(13)9-11-5-2-3-6-12(11)10-17-15/h2-8,10H,9H2,1H3.
What are the key properties of methyl 11H-benzo[c][1]benzazepine-1-carboxylate?
methyl 11H-benzo[c][1]benzazepine-1-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11H-benzo[c][1]benzazepine-1-carboxylate is sourced from PubChem (CID 46889923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).