cyanomethyl 2-benzamidopropanoate

C12H12N2O3 — CID 21323655

IUPACcyanomethyl 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15)
InChIKeyPWCDDQPGYUKJMJ-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.87
Rot. Bonds4

About cyanomethyl 2-benzamidopropanoate

cyanomethyl 2-benzamidopropanoate (PubChem CID 21323655) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is cyanomethyl 2-benzamidopropanoate.

Molecular Properties

Compound Namecyanomethyl 2-benzamidopropanoate
PubChem CID21323655
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Namecyanomethyl 2-benzamidopropanoate
SMILESCC(NC(=O)c1ccccc1)C(=O)OCC#N
InChIInChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15)
InChIKeyPWCDDQPGYUKJMJ-UHFFFAOYSA-N
XLogP0.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Hippuric Acid
CID 464
N-benzoylglycinate
CID 4402710
N-(2-Iodobenzoyl)glycine
CID 8614
2-Methylhippuric Acid
CID 91637
Iodohippurate Sodium
CID 23689317
Methyl hippurate
CID 14566
4-Formyl-N-(1-methylethyl)benzamide
CID 83270
Npc171139
CID 9832120
N-Isopropylbenzamide
CID 79503
Hippuric acid, monosodium salt
CID 516953
Iodohippurate Sodium I-131
CID 23663553
3-Methylhippuric Acid
CID 99223

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-benzamidopropanoate?
The IUPAC name of cyanomethyl 2-benzamidopropanoate (CID 21323655) is cyanomethyl 2-benzamidopropanoate.
What is the SMILES notation for cyanomethyl 2-benzamidopropanoate?
The canonical SMILES for cyanomethyl 2-benzamidopropanoate is CC(NC(=O)c1ccccc1)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 2-benzamidopropanoate?
The InChIKey is PWCDDQPGYUKJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9(12(16)17-8-7-13)14-11(15)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,14,15).
What are the key properties of cyanomethyl 2-benzamidopropanoate?
cyanomethyl 2-benzamidopropanoate has a molecular weight of 232.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-benzamidopropanoate is sourced from PubChem (CID 21323655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).