(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide

C11H11N3O2 — CID 67038911

IUPAC(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide
SMILESNC(=O)/C=C1\NCC(=O)Nc2ccccc21
InChIInChI=1S/C11H11N3O2/c12-10(15)5-9-7-3-1-2-4-8(7)14-11(16)6-13-9/h1-5,13H,6H2,(H2,12,15)(H,14,16)/b9-5-
InChIKeyPTQRIUZDCRSPBI-UITAMQMPSA-N
MW217.23 g/mol
LogP0.05
Rot. Bonds1

About (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide

(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide (PubChem CID 67038911) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide
PubChem CID67038911
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide
SMILESNC(=O)/C=C1\NCC(=O)Nc2ccccc21
InChIInChI=1S/C11H11N3O2/c12-10(15)5-9-7-3-1-2-4-8(7)14-11(16)6-13-9/h1-5,13H,6H2,(H2,12,15)(H,14,16)/b9-5-
InChIKeyPTQRIUZDCRSPBI-UITAMQMPSA-N
XLogP0.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.05
H-Bond Donors ≤ 53
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 (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide?
The IUPAC name of (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide (CID 67038911) is (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide.
What is the SMILES notation for (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide?
The canonical SMILES for (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide is NC(=O)/C=C1\NCC(=O)Nc2ccccc21.
What is the InChIKey of (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide?
The InChIKey is PTQRIUZDCRSPBI-UITAMQMPSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-10(15)5-9-7-3-1-2-4-8(7)14-11(16)6-13-9/h1-5,13H,6H2,(H2,12,15)(H,14,16)/b9-5-.
What are the key properties of (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide?
(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide has a molecular weight of 217.23 g/mol, XLogP of 0.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide is sourced from PubChem (CID 67038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).