4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one

C13H14N2O2 — CID 6036453

IUPAC4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one
SMILESC/C=C/CN1CC=Nc2c(O)cccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-2-3-8-15-9-7-14-12-10(13(15)17)5-4-6-11(12)16/h2-7,16H,8-9H2,1H3/b3-2+
InChIKeyVIRPWPOCYVJKLE-NSCUHMNNSA-N
MW230.27 g/mol
LogP2.13
Rot. Bonds2

About 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one

4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one (PubChem CID 6036453) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one
PubChem CID6036453
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one
SMILESC/C=C/CN1CC=Nc2c(O)cccc2C1=O
InChIInChI=1S/C13H14N2O2/c1-2-3-8-15-9-7-14-12-10(13(15)17)5-4-6-11(12)16/h2-7,16H,8-9H2,1H3/b3-2+
InChIKeyVIRPWPOCYVJKLE-NSCUHMNNSA-N
XLogP2.13
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one (CID 6036453) is 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one is C/C=C/CN1CC=Nc2c(O)cccc2C1=O.
What is the InChIKey of 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one?
The InChIKey is VIRPWPOCYVJKLE-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-3-8-15-9-7-14-12-10(13(15)17)5-4-6-11(12)16/h2-7,16H,8-9H2,1H3/b3-2+.
What are the key properties of 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one?
4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one has a molecular weight of 230.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enyl]-9-hydroxy-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 6036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).