2-(1-cyanocyclopropyl)acetic acid

C6H7NO2 — CID 18475319

IUPAC2-(1-cyanocyclopropyl)acetic acid
SMILESN#CC1(CC(=O)O)CC1
InChIInChI=1S/C6H7NO2/c7-4-6(1-2-6)3-5(8)9/h1-3H2,(H,8,9)
InChIKeyNOZDYYIGNWYVNI-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.76
Rot. Bonds2

About 2-(1-cyanocyclopropyl)acetic acid

2-(1-cyanocyclopropyl)acetic acid (PubChem CID 18475319) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)acetic acid.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)acetic acid
PubChem CID18475319
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-(1-cyanocyclopropyl)acetic acid
SMILESN#CC1(CC(=O)O)CC1
InChIInChI=1S/C6H7NO2/c7-4-6(1-2-6)3-5(8)9/h1-3H2,(H,8,9)
InChIKeyNOZDYYIGNWYVNI-UHFFFAOYSA-N
XLogP0.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyanocyclopropanecarboxylic acid
CID 2733259
2-Cyano-2-ethylbutanoic acid
CID 12477122
4-Cyano-2,2-dimethylbutanoic acid
CID 245628
2-Cyano-2-cyclopropylacetic acid
CID 18475310
4-Cyano-4,4-dimethylbutanoic acid
CID 18737279
1-Cyanocyclobutane-1-carboxylic acid
CID 21540878
rac-(1R,2S)-2-cyanocyclopropane-1-carboxylic acid
CID 54069063
rel-(1R,2R)-2-Cyanocyclopropanecarboxylic acid
CID 68820990
1-Cyano-2-methylcyclopropane-1-carboxylic acid
CID 77611790
1-Cyano-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88978883
1-(Cyanomethyl)cyclopropane-1-carboxylic acid
CID 84762174
2-(Cyanomethyl)-2-methylbutanoic acid
CID 142475959

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)acetic acid?
The IUPAC name of 2-(1-cyanocyclopropyl)acetic acid (CID 18475319) is 2-(1-cyanocyclopropyl)acetic acid.
What is the SMILES notation for 2-(1-cyanocyclopropyl)acetic acid?
The canonical SMILES for 2-(1-cyanocyclopropyl)acetic acid is N#CC1(CC(=O)O)CC1.
What is the InChIKey of 2-(1-cyanocyclopropyl)acetic acid?
The InChIKey is NOZDYYIGNWYVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c7-4-6(1-2-6)3-5(8)9/h1-3H2,(H,8,9).
What are the key properties of 2-(1-cyanocyclopropyl)acetic acid?
2-(1-cyanocyclopropyl)acetic acid has a molecular weight of 125.13 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)acetic acid is sourced from PubChem (CID 18475319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).