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

C14H12N4O3 — CID 107792084

IUPAC2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H12N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h2-4,6H,1,5,9H2,(H,17,21)(H,19,20)
InChIKeyOHXPIIUASFOIQX-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.53
Rot. Bonds5

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

2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid (PubChem CID 107792084) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
PubChem CID107792084
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C14H12N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h2-4,6H,1,5,9H2,(H,17,21)(H,19,20)
InChIKeyOHXPIIUASFOIQX-UHFFFAOYSA-N
XLogP1.53
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[(4-bromo-3-chlorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107614616
2-[(3-fluoro-4-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276907
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
2-[[4-(dimethylamino)phenyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277046
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284505
2-[(4-fluoro-3-methoxyphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 114840318
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
2-(3-chloro-4-cyano-N-prop-2-enylanilino)acetic acid
CID 79263128
2-[(2,4-difluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264322

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid (CID 107792084) is 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]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-enylamino]acetic acid?
The InChIKey is OHXPIIUASFOIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-2-5-18(9-13(19)20)14(21)17-12-4-3-10(7-15)11(6-12)8-16/h2-4,6H,1,5,9H2,(H,17,21)(H,19,20).
What are the key properties of 2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid?
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 284.28 g/mol, XLogP of 1.53, 5 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-enylamino]acetic acid is sourced from PubChem (CID 107792084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).