2-(2,6-dicyano-N-propylanilino)acetic acid

C13H13N3O2 — CID 122051367

IUPAC2-(2,6-dicyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1c(C#N)cccc1C#N
InChIInChI=1S/C13H13N3O2/c1-2-6-16(9-12(17)18)13-10(7-14)4-3-5-11(13)8-15/h3-5H,2,6,9H2,1H3,(H,17,18)
InChIKeySSLAUVYDERYZKF-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.73
Rot. Bonds5

About 2-(2,6-dicyano-N-propylanilino)acetic acid

2-(2,6-dicyano-N-propylanilino)acetic acid (PubChem CID 122051367) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(2,6-dicyano-N-propylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,6-dicyano-N-propylanilino)acetic acid
PubChem CID122051367
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(2,6-dicyano-N-propylanilino)acetic acid
SMILESCCCN(CC(=O)O)c1c(C#N)cccc1C#N
InChIInChI=1S/C13H13N3O2/c1-2-6-16(9-12(17)18)13-10(7-14)4-3-5-11(13)8-15/h3-5H,2,6,9H2,1H3,(H,17,18)
InChIKeySSLAUVYDERYZKF-UHFFFAOYSA-N
XLogP1.73
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
2-(3-cyano-2-nitro-N-propylanilino)acetic acid
CID 113444886
2-(5-acetyl-2-cyano-N-propylanilino)acetic acid
CID 122051377
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836
2-(2,3-dimethyl-N-propylanilino)acetic acid
CID 83560260
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dicyano-N-propylanilino)acetic acid?
The IUPAC name of 2-(2,6-dicyano-N-propylanilino)acetic acid (CID 122051367) is 2-(2,6-dicyano-N-propylanilino)acetic acid.
What is the SMILES notation for 2-(2,6-dicyano-N-propylanilino)acetic acid?
The canonical SMILES for 2-(2,6-dicyano-N-propylanilino)acetic acid is CCCN(CC(=O)O)c1c(C#N)cccc1C#N.
What is the InChIKey of 2-(2,6-dicyano-N-propylanilino)acetic acid?
The InChIKey is SSLAUVYDERYZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-6-16(9-12(17)18)13-10(7-14)4-3-5-11(13)8-15/h3-5H,2,6,9H2,1H3,(H,17,18).
What are the key properties of 2-(2,6-dicyano-N-propylanilino)acetic acid?
2-(2,6-dicyano-N-propylanilino)acetic acid has a molecular weight of 243.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dicyano-N-propylanilino)acetic acid is sourced from PubChem (CID 122051367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).