1-azido-2-methylcyclopropane-1-carboxylic acid

C5H7N3O2 — CID 12778615

IUPAC1-azido-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C5H7N3O2/c1-3-2-5(3,4(9)10)7-8-6/h3H,2H2,1H3,(H,9,10)
InChIKeyBZQUNYSPSBSBDC-UHFFFAOYSA-N
MW141.13 g/mol
LogP1.16
Rot. Bonds2

About 1-azido-2-methylcyclopropane-1-carboxylic acid

1-azido-2-methylcyclopropane-1-carboxylic acid (PubChem CID 12778615) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 1-azido-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-azido-2-methylcyclopropane-1-carboxylic acid
PubChem CID12778615
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name1-azido-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(N=[N+]=[N-])C(=O)O
InChIInChI=1S/C5H7N3O2/c1-3-2-5(3,4(9)10)7-8-6/h3H,2H2,1H3,(H,9,10)
InChIKeyBZQUNYSPSBSBDC-UHFFFAOYSA-N
XLogP1.16
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-azido-2-methylcyclopropane-1-carboxylic acid (CID 12778615) is 1-azido-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-azido-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-azido-2-methylcyclopropane-1-carboxylic acid is CC1CC1(N=[N+]=[N-])C(=O)O.
What is the InChIKey of 1-azido-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is BZQUNYSPSBSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-3-2-5(3,4(9)10)7-8-6/h3H,2H2,1H3,(H,9,10).
What are the key properties of 1-azido-2-methylcyclopropane-1-carboxylic acid?
1-azido-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 141.13 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12778615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).