1-aminocyclopropane-1-carboxylic acid;hydrate

C4H9NO3 — CID 45116610

IUPAC1-aminocyclopropane-1-carboxylic acid;hydrate
SMILESNC1(C(=O)O)CC1.O
InChIInChI=1S/C4H7NO2.H2O/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H2
InChIKeyCTKJZKAFTNRJCR-UHFFFAOYSA-N
MW119.12 g/mol
LogP-1.26
Rot. Bonds1

About 1-aminocyclopropane-1-carboxylic acid;hydrate

1-aminocyclopropane-1-carboxylic acid;hydrate (PubChem CID 45116610) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-aminocyclopropane-1-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-aminocyclopropane-1-carboxylic acid;hydrate
PubChem CID45116610
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name1-aminocyclopropane-1-carboxylic acid;hydrate
SMILESNC1(C(=O)O)CC1.O
InChIInChI=1S/C4H7NO2.H2O/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H2
InChIKeyCTKJZKAFTNRJCR-UHFFFAOYSA-N
XLogP-1.26
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-aminocyclopropane-1-carboxylic acid;hydrate?
The IUPAC name of 1-aminocyclopropane-1-carboxylic acid;hydrate (CID 45116610) is 1-aminocyclopropane-1-carboxylic acid;hydrate.
What is the SMILES notation for 1-aminocyclopropane-1-carboxylic acid;hydrate?
The canonical SMILES for 1-aminocyclopropane-1-carboxylic acid;hydrate is NC1(C(=O)O)CC1.O.
What is the InChIKey of 1-aminocyclopropane-1-carboxylic acid;hydrate?
The InChIKey is CTKJZKAFTNRJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.H2O/c5-4(1-2-4)3(6)7;/h1-2,5H2,(H,6,7);1H2.
What are the key properties of 1-aminocyclopropane-1-carboxylic acid;hydrate?
1-aminocyclopropane-1-carboxylic acid;hydrate has a molecular weight of 119.12 g/mol, XLogP of -1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclopropane-1-carboxylic acid;hydrate is sourced from PubChem (CID 45116610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).