2-[(4-cyanoanilino)methyl]prop-2-enoic acid

C11H10N2O2 — CID 103235627

IUPAC2-[(4-cyanoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C11H10N2O2/c1-8(11(14)15)7-13-10-4-2-9(6-12)3-5-10/h2-5,13H,1,7H2,(H,14,15)
InChIKeyCRQIUHOFLYPPJJ-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.61
Rot. Bonds4

About 2-[(4-cyanoanilino)methyl]prop-2-enoic acid

2-[(4-cyanoanilino)methyl]prop-2-enoic acid (PubChem CID 103235627) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-[(4-cyanoanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-cyanoanilino)methyl]prop-2-enoic acid
PubChem CID103235627
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-[(4-cyanoanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C11H10N2O2/c1-8(11(14)15)7-13-10-4-2-9(6-12)3-5-10/h2-5,13H,1,7H2,(H,14,15)
InChIKeyCRQIUHOFLYPPJJ-UHFFFAOYSA-N
XLogP1.61
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenylprop-2-enylamino)benzonitrile
CID 113288086
N-carbamoyl-2-(4-cyanoanilino)acetamide
CID 26507718
2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]acetamide
CID 108994738
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205
3-(4-cyanoanilino)-2-hydroxypropanoic acid
CID 83701637
2-(4-cyanoanilino)-N-(3-methylbutyl)acetamide
CID 47117865
2-[2-(4-cyanoanilino)ethoxy]acetic acid
CID 79456667
N-(4-cyanophenyl)-2-(4-fluoroanilino)acetamide
CID 9098665
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
2-(4-cyanoanilino)-N-[2-[[2-(4-cyanoanilino)acetyl]amino]cyclopentyl]acetamide
CID 166192867
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanoanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-cyanoanilino)methyl]prop-2-enoic acid (CID 103235627) is 2-[(4-cyanoanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-cyanoanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-cyanoanilino)methyl]prop-2-enoic acid is C=C(CNc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[(4-cyanoanilino)methyl]prop-2-enoic acid?
The InChIKey is CRQIUHOFLYPPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-8(11(14)15)7-13-10-4-2-9(6-12)3-5-10/h2-5,13H,1,7H2,(H,14,15).
What are the key properties of 2-[(4-cyanoanilino)methyl]prop-2-enoic acid?
2-[(4-cyanoanilino)methyl]prop-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanoanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103235627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).