2-(cyanomethylimino)acetic acid

C4H4N2O2 — CID 22713016

IUPAC2-(cyanomethylimino)acetic acid
SMILESN#CC/N=C/C(=O)O
InChIInChI=1S/C4H4N2O2/c5-1-2-6-3-4(7)8/h3H,2H2,(H,7,8)/b6-3+
InChIKeyDYADNRHFSYPWRI-ZZXKWVIFSA-N
MW112.09 g/mol
LogP-0.33
Rot. Bonds2

About 2-(cyanomethylimino)acetic acid

2-(cyanomethylimino)acetic acid (PubChem CID 22713016) has the molecular formula C4H4N2O2 and a molecular weight of 112.09 g/mol. Its IUPAC name is 2-(cyanomethylimino)acetic acid.

Molecular Properties

Compound Name2-(cyanomethylimino)acetic acid
PubChem CID22713016
Molecular FormulaC4H4N2O2
Molecular Weight112.09 g/mol
Exact Mass112.03
IUPAC Name2-(cyanomethylimino)acetic acid
SMILESN#CC/N=C/C(=O)O
InChIInChI=1S/C4H4N2O2/c5-1-2-6-3-4(7)8/h3H,2H2,(H,7,8)/b6-3+
InChIKeyDYADNRHFSYPWRI-ZZXKWVIFSA-N
XLogP-0.33
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.09
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tetradecyliminoacetic acid
CID 88692071
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
bis(3-aminopropanenitrile);(Z)-but-2-enedioic acid
CID 5462634
2-(carboxymethylideneamino)-3-sulfanylpropanoic acid
CID 87650549
(E)-but-2-enedioic acid;cyanamide
CID 87555130
(E)-3-(1-cyanopropan-2-ylamino)but-2-enoic acid
CID 139328222
acetic acid;2-methyliminoacetic acid
CID 87702194
2-aminoacetic acid;2-aminoacetonitrile
CID 174809835
2-acetyliminoacetic acid
CID 131637969
4-bromobutanenitrile;prop-2-enoic acid
CID 175406699
3,3-bis(sulfanyl)propanenitrile;carbamic acid
CID 175430207
butanedioic acid;oxalonitrile
CID 175322559

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylimino)acetic acid?
The IUPAC name of 2-(cyanomethylimino)acetic acid (CID 22713016) is 2-(cyanomethylimino)acetic acid.
What is the SMILES notation for 2-(cyanomethylimino)acetic acid?
The canonical SMILES for 2-(cyanomethylimino)acetic acid is N#CC/N=C/C(=O)O.
What is the InChIKey of 2-(cyanomethylimino)acetic acid?
The InChIKey is DYADNRHFSYPWRI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C4H4N2O2/c5-1-2-6-3-4(7)8/h3H,2H2,(H,7,8)/b6-3+.
What are the key properties of 2-(cyanomethylimino)acetic acid?
2-(cyanomethylimino)acetic acid has a molecular weight of 112.09 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylimino)acetic acid is sourced from PubChem (CID 22713016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).