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

C12H11N3O — CID 20504463

IUPAC(E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide
SMILESNC(=O)/C=C/N1C=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)/b9-7+
InChIKeyPCJZRPDVONTWOJ-VQHVLOKHSA-N
MW213.24 g/mol
LogP-0.17
Rot. Bonds2

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

(E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide (PubChem CID 20504463) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide
PubChem CID20504463
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name(E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide
SMILESNC(=O)/C=C/N1C=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)/b9-7+
InChIKeyPCJZRPDVONTWOJ-VQHVLOKHSA-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 (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide (CID 20504463) is (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide is NC(=O)/C=C/N1C=CC=c2ccccc2=N1.
What is the InChIKey of (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
The InChIKey is PCJZRPDVONTWOJ-VQHVLOKHSA-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)/b9-7+.
What are the key properties of (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide?
(E)-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 (E)-3-(1,2-benzodiazepin-2-yl)prop-2-enamide is sourced from PubChem (CID 20504463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).