2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide

C13H21N3O — CID 7188891

IUPAC2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=N/NC(=O)CC#N
InChIInChI=1S/C13H21N3O/c1-9(2)11-5-4-10(3)8-12(11)15-16-13(17)6-7-14/h9-11H,4-6,8H2,1-3H3,(H,16,17)/b15-12-/t10-,11+/m1/s1
InChIKeyAIFKMVJOMZBXPK-FXWNEQAGSA-N
MW235.33 g/mol
LogP2.46
Rot. Bonds3

About 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide

2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide (PubChem CID 7188891) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide
PubChem CID7188891
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=N/NC(=O)CC#N
InChIInChI=1S/C13H21N3O/c1-9(2)11-5-4-10(3)8-12(11)15-16-13(17)6-7-14/h9-11H,4-6,8H2,1-3H3,(H,16,17)/b15-12-/t10-,11+/m1/s1
InChIKeyAIFKMVJOMZBXPK-FXWNEQAGSA-N
XLogP2.46
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide (CID 7188891) is 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide is CC(C)[C@@H]1CC[C@@H](C)C/C1=N/NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide?
The InChIKey is AIFKMVJOMZBXPK-FXWNEQAGSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)11-5-4-10(3)8-12(11)15-16-13(17)6-7-14/h9-11H,4-6,8H2,1-3H3,(H,16,17)/b15-12-/t10-,11+/m1/s1.
What are the key properties of 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide?
2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide has a molecular weight of 235.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]acetamide is sourced from PubChem (CID 7188891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).