ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate

C18H15BrN2O2 — CID 15665491

IUPACethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2N=C(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H15BrN2O2/c1-2-23-18(22)16-11-13-5-3-4-6-15(13)20-17(21-16)12-7-9-14(19)10-8-12/h3-11H,2H2,1H3,(H,20,21)
InChIKeyGECKCWVGEPJKOI-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.03
Rot. Bonds3

About ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate

ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate (PubChem CID 15665491) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate
PubChem CID15665491
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Nameethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2ccccc2N=C(c2ccc(Br)cc2)N1
InChIInChI=1S/C18H15BrN2O2/c1-2-23-18(22)16-11-13-5-3-4-6-15(13)20-17(21-16)12-7-9-14(19)10-8-12/h3-11H,2H2,1H3,(H,20,21)
InChIKeyGECKCWVGEPJKOI-UHFFFAOYSA-N
XLogP4.03
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate (CID 15665491) is ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate is CCOC(=O)C1=Cc2ccccc2N=C(c2ccc(Br)cc2)N1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate?
The InChIKey is GECKCWVGEPJKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-2-23-18(22)16-11-13-5-3-4-6-15(13)20-17(21-16)12-7-9-14(19)10-8-12/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate?
ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate has a molecular weight of 371.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-3H-1,3-benzodiazepine-4-carboxylate is sourced from PubChem (CID 15665491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).