3-(1,2-benzodiazepin-2-yl)prop-2-enamide

C12H11N3O — CID 54181904

IUPAC3-(1,2-benzodiazepin-2-yl)prop-2-enamide
SMILESNC(=O)C=CN1C=CC=c2ccccc2=N1
InChIInChI=1S/C12H11N3O/c13-12(16)7-9-15-8-3-5-10-4-1-2-6-11(10)14-15/h1-9H,(H2,13,16)
InChIKeyPCJZRPDVONTWOJ-UHFFFAOYSA-N
MW213.24 g/mol
LogP-0.17
Rot. Bonds2

About 3-(1,2-benzodiazepin-2-yl)prop-2-enamide

3-(1,2-benzodiazepin-2-yl)prop-2-enamide (PubChem CID 54181904) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(1,2-benzodiazepin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,2-benzodiazepin-2-yl)prop-2-enamide
PubChem CID54181904
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-(1,2-benzodiazepin-2-yl)prop-2-enamide
SMILESNC(=O)C=CN1C=CC=c2ccccc2=N1
InChIInChI=1S/C12H11N3O/c13-12(16)7-9-15-8-3-5-10-4-1-2-6-11(10)14-15/h1-9H,(H2,13,16)
InChIKeyPCJZRPDVONTWOJ-UHFFFAOYSA-N
XLogP-0.17
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.17
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 3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The IUPAC name of 3-(1,2-benzodiazepin-2-yl)prop-2-enamide (CID 54181904) is 3-(1,2-benzodiazepin-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The canonical SMILES for 3-(1,2-benzodiazepin-2-yl)prop-2-enamide is NC(=O)C=CN1C=CC=c2ccccc2=N1.
What is the InChIKey of 3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The InChIKey is PCJZRPDVONTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-12(16)7-9-15-8-3-5-10-4-1-2-6-11(10)14-15/h1-9H,(H2,13,16).
What are the key properties of 3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
3-(1,2-benzodiazepin-2-yl)prop-2-enamide has a molecular weight of 213.24 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzodiazepin-2-yl)prop-2-enamide is sourced from PubChem (CID 54181904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).