ethyl 9H-1,2-benzodiazepine-8-carboxylate

C12H12N2O2 — CID 139836536

IUPACethyl 9H-1,2-benzodiazepine-8-carboxylate
SMILESCCOC(=O)C1=CC=C2C=CC=NN=C2C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-6-5-9-4-3-7-13-14-11(9)8-10/h3-7H,2,8H2,1H3
InChIKeyJIAZPMVPFBQEBD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds2

About ethyl 9H-1,2-benzodiazepine-8-carboxylate

ethyl 9H-1,2-benzodiazepine-8-carboxylate (PubChem CID 139836536) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl 9H-1,2-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Nameethyl 9H-1,2-benzodiazepine-8-carboxylate
PubChem CID139836536
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Nameethyl 9H-1,2-benzodiazepine-8-carboxylate
SMILESCCOC(=O)C1=CC=C2C=CC=NN=C2C1
InChIInChI=1S/C12H12N2O2/c1-2-16-12(15)10-6-5-9-4-3-7-13-14-11(9)8-10/h3-7H,2,8H2,1H3
InChIKeyJIAZPMVPFBQEBD-UHFFFAOYSA-N
XLogP1.80
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9H-1,2-benzodiazepine-8-carboxylic acid
CID 68807290
methyl 9H-1,2-benzodiazepine-8-carboxylate
CID 69563911
methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate
CID 140641210
sodium 9H-1,2-benzodiazepine-8-carboxylate
CID 141601194
methyl 7H-indazole-6-carboxylate
CID 144425663
methyl 9H-1,4-benzodiazepine-8-carboxylate
CID 150936042
methyl 9H-1-benzazepine-8-carboxylate
CID 151069100
tert-butyl 9H-1,4-benzodiazepine-8-carboxylate
CID 162005125
methyl 9H-1,2-benzodiazepine-8-carboxylate;hydrochloride
CID 174453024
prop-2-enyl (6E)-6-[(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135574453
2-methylprop-2-enyl (6E)-6-[(2-methoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135799616
prop-2-enyl (6E)-6-[(E)-(2-ethoxy-2-oxoethylidene)hydrazinylidene]cyclohexa-1,4-diene-1-carboxylate
CID 135891971

Frequently Asked Questions

What is the IUPAC name of ethyl 9H-1,2-benzodiazepine-8-carboxylate?
The IUPAC name of ethyl 9H-1,2-benzodiazepine-8-carboxylate (CID 139836536) is ethyl 9H-1,2-benzodiazepine-8-carboxylate.
What is the SMILES notation for ethyl 9H-1,2-benzodiazepine-8-carboxylate?
The canonical SMILES for ethyl 9H-1,2-benzodiazepine-8-carboxylate is CCOC(=O)C1=CC=C2C=CC=NN=C2C1.
What is the InChIKey of ethyl 9H-1,2-benzodiazepine-8-carboxylate?
The InChIKey is JIAZPMVPFBQEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-16-12(15)10-6-5-9-4-3-7-13-14-11(9)8-10/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 9H-1,2-benzodiazepine-8-carboxylate?
ethyl 9H-1,2-benzodiazepine-8-carboxylate has a molecular weight of 216.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9H-1,2-benzodiazepine-8-carboxylate is sourced from PubChem (CID 139836536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).