N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide

C12H14N2O2 — CID 919438

IUPACN-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H14N2O2/c1-8(2)10(11(13)15)14-12(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNVUTVLOOTYXRFY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.20
Rot. Bonds3

About N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide

N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide (PubChem CID 919438) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide
PubChem CID919438
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide
SMILESCC(C)=C(NC(=O)c1ccccc1)C(N)=O
InChIInChI=1S/C12H14N2O2/c1-8(2)10(11(13)15)14-12(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,15)(H,14,16)
InChIKeyNVUTVLOOTYXRFY-UHFFFAOYSA-N
XLogP1.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide (CID 919438) is N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide is CC(C)=C(NC(=O)c1ccccc1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide?
The InChIKey is NVUTVLOOTYXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)10(11(13)15)14-12(16)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,13,15)(H,14,16).
What are the key properties of N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide?
N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide has a molecular weight of 218.26 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobut-2-en-2-yl)benzamide is sourced from PubChem (CID 919438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).