2-benzamidoacetic acid;prop-2-enamide

C12H14N2O4 — CID 175727656

IUPAC2-benzamidoacetic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3.C3H5NO/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,10,13)(H,11,12);2H,1H2,(H2,4,5)
InChIKeyDUCGQZBTHHGCQT-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.16
Rot. Bonds4

About 2-benzamidoacetic acid;prop-2-enamide

2-benzamidoacetic acid;prop-2-enamide (PubChem CID 175727656) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-benzamidoacetic acid;prop-2-enamide.

Molecular Properties

Compound Name2-benzamidoacetic acid;prop-2-enamide
PubChem CID175727656
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-benzamidoacetic acid;prop-2-enamide
SMILESC=CC(N)=O.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3.C3H5NO/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,10,13)(H,11,12);2H,1H2,(H2,4,5)
InChIKeyDUCGQZBTHHGCQT-UHFFFAOYSA-N
XLogP0.16
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.16
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 2-benzamidoacetic acid;prop-2-enamide?
The IUPAC name of 2-benzamidoacetic acid;prop-2-enamide (CID 175727656) is 2-benzamidoacetic acid;prop-2-enamide.
What is the SMILES notation for 2-benzamidoacetic acid;prop-2-enamide?
The canonical SMILES for 2-benzamidoacetic acid;prop-2-enamide is C=CC(N)=O.O=C(O)CNC(=O)c1ccccc1.
What is the InChIKey of 2-benzamidoacetic acid;prop-2-enamide?
The InChIKey is DUCGQZBTHHGCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3.C3H5NO/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,10,13)(H,11,12);2H,1H2,(H2,4,5).
What are the key properties of 2-benzamidoacetic acid;prop-2-enamide?
2-benzamidoacetic acid;prop-2-enamide has a molecular weight of 250.25 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoacetic acid;prop-2-enamide is sourced from PubChem (CID 175727656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).