2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid

C13H13N3O3 — CID 79264574

IUPAC2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O3/c1-2-6-16(9-12(17)18)13(19)15-11-5-3-4-10(7-11)8-14/h2-5,7H,1,6,9H2,(H,15,19)(H,17,18)
InChIKeyVNWSBAYNJRQBSJ-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.66
Rot. Bonds5

About 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid

2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79264574) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID79264574
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H13N3O3/c1-2-6-16(9-12(17)18)13(19)15-11-5-3-4-10(7-11)8-14/h2-5,7H,1,6,9H2,(H,15,19)(H,17,18)
InChIKeyVNWSBAYNJRQBSJ-UHFFFAOYSA-N
XLogP1.66
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
N-benzyl-2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]-N-(furan-2-ylmethyl)acetamide
CID 4542304
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
CID 115340495
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 79264574) is 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is VNWSBAYNJRQBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-6-16(9-12(17)18)13(19)15-11-5-3-4-10(7-11)8-14/h2-5,7H,1,6,9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 259.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79264574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).