methyl 9H-1,4-benzodiazepine-8-carboxylate

C11H10N2O2 — CID 150936042

IUPACmethyl 9H-1,4-benzodiazepine-8-carboxylate
SMILESCOC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)8-2-3-9-7-12-4-5-13-10(9)6-8/h2-5,7H,6H2,1H3
InChIKeyLHAYBPAYYDSPHL-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.41
Rot. Bonds1

About methyl 9H-1,4-benzodiazepine-8-carboxylate

methyl 9H-1,4-benzodiazepine-8-carboxylate (PubChem CID 150936042) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 9H-1,4-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 9H-1,4-benzodiazepine-8-carboxylate
PubChem CID150936042
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 9H-1,4-benzodiazepine-8-carboxylate
SMILESCOC(=O)C1=CC=C2C=NC=CN=C2C1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)8-2-3-9-7-12-4-5-13-10(9)6-8/h2-5,7H,6H2,1H3
InChIKeyLHAYBPAYYDSPHL-UHFFFAOYSA-N
XLogP1.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9H-1,4-benzodiazepine-8-carboxylate?
The IUPAC name of methyl 9H-1,4-benzodiazepine-8-carboxylate (CID 150936042) is methyl 9H-1,4-benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl 9H-1,4-benzodiazepine-8-carboxylate?
The canonical SMILES for methyl 9H-1,4-benzodiazepine-8-carboxylate is COC(=O)C1=CC=C2C=NC=CN=C2C1.
What is the InChIKey of methyl 9H-1,4-benzodiazepine-8-carboxylate?
The InChIKey is LHAYBPAYYDSPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)8-2-3-9-7-12-4-5-13-10(9)6-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 9H-1,4-benzodiazepine-8-carboxylate?
methyl 9H-1,4-benzodiazepine-8-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9H-1,4-benzodiazepine-8-carboxylate is sourced from PubChem (CID 150936042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).