1-amino-3-methylurea;cyclohexanecarboxylic acid

C9H19N3O3 — CID 142057022

IUPAC1-amino-3-methylurea;cyclohexanecarboxylic acid
SMILESCNC(=O)NN.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C2H7N3O/c8-7(9)6-4-2-1-3-5-6;1-4-2(6)5-3/h6H,1-5H2,(H,8,9);3H2,1H3,(H2,4,5,6)
InChIKeyIVWXCQMBAOBRFR-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.44
Rot. Bonds1

About 1-amino-3-methylurea;cyclohexanecarboxylic acid

1-amino-3-methylurea;cyclohexanecarboxylic acid (PubChem CID 142057022) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-amino-3-methylurea;cyclohexanecarboxylic acid.

Molecular Properties

Compound Name1-amino-3-methylurea;cyclohexanecarboxylic acid
PubChem CID142057022
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Name1-amino-3-methylurea;cyclohexanecarboxylic acid
SMILESCNC(=O)NN.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.C2H7N3O/c8-7(9)6-4-2-1-3-5-6;1-4-2(6)5-3/h6H,1-5H2,(H,8,9);3H2,1H3,(H2,4,5,6)
InChIKeyIVWXCQMBAOBRFR-UHFFFAOYSA-N
XLogP0.44
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylurea;cyclohexanecarboxylic acid?
The IUPAC name of 1-amino-3-methylurea;cyclohexanecarboxylic acid (CID 142057022) is 1-amino-3-methylurea;cyclohexanecarboxylic acid.
What is the SMILES notation for 1-amino-3-methylurea;cyclohexanecarboxylic acid?
The canonical SMILES for 1-amino-3-methylurea;cyclohexanecarboxylic acid is CNC(=O)NN.O=C(O)C1CCCCC1.
What is the InChIKey of 1-amino-3-methylurea;cyclohexanecarboxylic acid?
The InChIKey is IVWXCQMBAOBRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C2H7N3O/c8-7(9)6-4-2-1-3-5-6;1-4-2(6)5-3/h6H,1-5H2,(H,8,9);3H2,1H3,(H2,4,5,6).
What are the key properties of 1-amino-3-methylurea;cyclohexanecarboxylic acid?
1-amino-3-methylurea;cyclohexanecarboxylic acid has a molecular weight of 217.27 g/mol, XLogP of 0.44, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylurea;cyclohexanecarboxylic acid is sourced from PubChem (CID 142057022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).