2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid

C14H10N4O3 — CID 107792081

IUPAC2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H10N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h1,3-4,6H,5,9H2,(H,17,21)(H,19,20)
InChIKeyCROAOFOSJWZXEY-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.98
Rot. Bonds4

About 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid

2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 107792081) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID107792081
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H10N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h1,3-4,6H,5,9H2,(H,17,21)(H,19,20)
InChIKeyCROAOFOSJWZXEY-UHFFFAOYSA-N
XLogP0.98
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 107792081) is 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is CROAOFOSJWZXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h1,3-4,6H,5,9H2,(H,17,21)(H,19,20).
What are the key properties of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 282.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 107792081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).