4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid

C13H12N4O3 — CID 107792046

IUPAC4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
SMILESN#Cc1ccc(NC(=O)NCCCC(=O)O)cc1C#N
InChIInChI=1S/C13H12N4O3/c14-7-9-3-4-11(6-10(9)8-15)17-13(20)16-5-1-2-12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,16,17,20)
InChIKeyHTXMIXHIOJITCD-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.42
Rot. Bonds5

About 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid

4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid (PubChem CID 107792046) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
PubChem CID107792046
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
SMILESN#Cc1ccc(NC(=O)NCCCC(=O)O)cc1C#N
InChIInChI=1S/C13H12N4O3/c14-7-9-3-4-11(6-10(9)8-15)17-13(20)16-5-1-2-12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,16,17,20)
InChIKeyHTXMIXHIOJITCD-UHFFFAOYSA-N
XLogP1.42
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
4-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 108892691
4-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 122085552
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid (CID 107792046) is 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid is N#Cc1ccc(NC(=O)NCCCC(=O)O)cc1C#N.
What is the InChIKey of 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid?
The InChIKey is HTXMIXHIOJITCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c14-7-9-3-4-11(6-10(9)8-15)17-13(20)16-5-1-2-12(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid?
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid has a molecular weight of 272.26 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107792046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).