4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid

C12H11ClN2O3 — CID 70211689

IUPAC4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
SMILESN#CC(NC(=O)CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-9-4-2-1-3-8(9)10(7-14)15-11(16)5-6-12(17)18/h1-4,10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyWTZTWVYEBZLWER-UHFFFAOYSA-N
MW266.68 g/mol
LogP1.89
Rot. Bonds5

About 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid

4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid (PubChem CID 70211689) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
PubChem CID70211689
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
SMILESN#CC(NC(=O)CCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O3/c13-9-4-2-1-3-8(9)10(7-14)15-11(16)5-6-12(17)18/h1-4,10H,5-6H2,(H,15,16)(H,17,18)
InChIKeyWTZTWVYEBZLWER-UHFFFAOYSA-N
XLogP1.89
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-(2-chlorophenyl)-cyanomethyl]-2-(4-hydroxyphenyl)acetamide
CID 99818947
N-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
4-[[(2-chlorophenyl)-cyanomethyl]amino]benzoic acid
CID 139219939
2-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 82019870
2-(2-chlorophenyl)-2-(ethylamino)acetonitrile
CID 25213809
N-[(S)-(2-chlorophenyl)-cyanomethyl]-6-fluoropyridine-3-carboxamide
CID 96568893
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
N-[cyano-(2,3-dichlorophenyl)methyl]-2-(cyclopropylmethoxy)acetamide
CID 56784314
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-fluoro-6-methylsulfanylbenzamide
CID 129433395
N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
N-[(R)-(2-chlorophenyl)-cyanomethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 97219891
N-[cyano-(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 56571896

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid (CID 70211689) is 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid is N#CC(NC(=O)CCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid?
The InChIKey is WTZTWVYEBZLWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-9-4-2-1-3-8(9)10(7-14)15-11(16)5-6-12(17)18/h1-4,10H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid?
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid has a molecular weight of 266.68 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).