2-(1,4-benzodiazepin-2-ylidene)acetamide

C11H9N3O — CID 54264308

IUPAC2-(1,4-benzodiazepin-2-ylidene)acetamide
SMILESNC(=O)C=C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9N3O/c12-11(15)5-9-7-13-6-8-3-1-2-4-10(8)14-9/h1-7H,(H2,12,15)
InChIKeyRFRJZWOCMUTXJR-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.50
Rot. Bonds1

About 2-(1,4-benzodiazepin-2-ylidene)acetamide

2-(1,4-benzodiazepin-2-ylidene)acetamide (PubChem CID 54264308) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(1,4-benzodiazepin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,4-benzodiazepin-2-ylidene)acetamide
PubChem CID54264308
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-(1,4-benzodiazepin-2-ylidene)acetamide
SMILESNC(=O)C=C1C=NC=c2ccccc2=N1
InChIInChI=1S/C11H9N3O/c12-11(15)5-9-7-13-6-8-3-1-2-4-10(8)14-9/h1-7H,(H2,12,15)
InChIKeyRFRJZWOCMUTXJR-UHFFFAOYSA-N
XLogP-0.50
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-benzodiazepin-2-ylidene)acetamide?
The IUPAC name of 2-(1,4-benzodiazepin-2-ylidene)acetamide (CID 54264308) is 2-(1,4-benzodiazepin-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,4-benzodiazepin-2-ylidene)acetamide?
The canonical SMILES for 2-(1,4-benzodiazepin-2-ylidene)acetamide is NC(=O)C=C1C=NC=c2ccccc2=N1.
What is the InChIKey of 2-(1,4-benzodiazepin-2-ylidene)acetamide?
The InChIKey is RFRJZWOCMUTXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-11(15)5-9-7-13-6-8-3-1-2-4-10(8)14-9/h1-7H,(H2,12,15).
What are the key properties of 2-(1,4-benzodiazepin-2-ylidene)acetamide?
2-(1,4-benzodiazepin-2-ylidene)acetamide has a molecular weight of 199.21 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-benzodiazepin-2-ylidene)acetamide is sourced from PubChem (CID 54264308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).