1-(cyanoamino)cycloheptane-1-carboxylic acid

C9H14N2O2 — CID 164649141

IUPAC1-(cyanoamino)cycloheptane-1-carboxylic acid
SMILESN#CNC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H14N2O2/c10-7-11-9(8(12)13)5-3-1-2-4-6-9/h11H,1-6H2,(H,12,13)
InChIKeyLNTSACWWSMNKAU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds2

About 1-(cyanoamino)cycloheptane-1-carboxylic acid

1-(cyanoamino)cycloheptane-1-carboxylic acid (PubChem CID 164649141) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(cyanoamino)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(cyanoamino)cycloheptane-1-carboxylic acid
PubChem CID164649141
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(cyanoamino)cycloheptane-1-carboxylic acid
SMILESN#CNC1(C(=O)O)CCCCCC1
InChIInChI=1S/C9H14N2O2/c10-7-11-9(8(12)13)5-3-1-2-4-6-9/h11H,1-6H2,(H,12,13)
InChIKeyLNTSACWWSMNKAU-UHFFFAOYSA-N
XLogP1.23
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

1-(prop-2-ynoylamino)cyclohexane-1-carboxylic acid
CID 24708743
1-formamidocyclohexane-1-carboxylic acid
CID 61147418
1-[(4-cyanobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24705520
1-(cyclopropylamino)cyclododecane-1-carboxylic acid
CID 43754451
1-[(3-cyano-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61289720
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
1-(prop-2-ynoylamino)cyclopentane-1-carboxylic acid
CID 43162957
1-(propylamino)cycloheptane-1-carboxylic acid
CID 43754029
1-[(1-aminocyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 61158699
1-(3-carboxypropanoylamino)cyclopentane-1-carboxylic acid
CID 13376659
1-carbonocyanidoylcyclohexane-1-carboxylic acid
CID 174639194
1-(trifluoromethylsulfonylamino)cycloheptane-1-carboxylic acid
CID 43361680

Frequently Asked Questions

What is the IUPAC name of 1-(cyanoamino)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(cyanoamino)cycloheptane-1-carboxylic acid (CID 164649141) is 1-(cyanoamino)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(cyanoamino)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(cyanoamino)cycloheptane-1-carboxylic acid is N#CNC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(cyanoamino)cycloheptane-1-carboxylic acid?
The InChIKey is LNTSACWWSMNKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-7-11-9(8(12)13)5-3-1-2-4-6-9/h11H,1-6H2,(H,12,13).
What are the key properties of 1-(cyanoamino)cycloheptane-1-carboxylic acid?
1-(cyanoamino)cycloheptane-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanoamino)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 164649141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).