2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid

C13H10ClN3O3 — CID 79284505

IUPAC2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10ClN3O3/c1-2-5-17(8-12(18)19)13(20)16-10-4-3-9(7-15)11(14)6-10/h1,3-4,6H,5,8H2,(H,16,20)(H,18,19)
InChIKeyBILNAOCWDYXWJY-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.76
Rot. Bonds4

About 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid

2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284505) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284505
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H10ClN3O3/c1-2-5-17(8-12(18)19)13(20)16-10-4-3-9(7-15)11(14)6-10/h1,3-4,6H,5,8H2,(H,16,20)(H,18,19)
InChIKeyBILNAOCWDYXWJY-UHFFFAOYSA-N
XLogP1.76
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107792084
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
2-[prop-2-ynyl(quinolin-6-ylcarbamoyl)amino]acetic acid
CID 79270434
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 43348173
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
N-(3-chloro-4-cyanophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80741182

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 79284505) is 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is BILNAOCWDYXWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-2-5-17(8-12(18)19)13(20)16-10-4-3-9(7-15)11(14)6-10/h1,3-4,6H,5,8H2,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 291.69 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).