6-(cyanomethylcarbamoylamino)hexanoic acid

C9H15N3O3 — CID 108864686

IUPAC6-(cyanomethylcarbamoylamino)hexanoic acid
SMILESN#CCNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C9H15N3O3/c10-5-7-12-9(15)11-6-3-1-2-4-8(13)14/h1-4,6-7H2,(H,13,14)(H2,11,12,15)
InChIKeyXHOIOJSFJRSBJG-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.45
Rot. Bonds7

About 6-(cyanomethylcarbamoylamino)hexanoic acid

6-(cyanomethylcarbamoylamino)hexanoic acid (PubChem CID 108864686) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 6-(cyanomethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(cyanomethylcarbamoylamino)hexanoic acid
PubChem CID108864686
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name6-(cyanomethylcarbamoylamino)hexanoic acid
SMILESN#CCNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C9H15N3O3/c10-5-7-12-9(15)11-6-3-1-2-4-8(13)14/h1-4,6-7H2,(H,13,14)(H2,11,12,15)
InChIKeyXHOIOJSFJRSBJG-UHFFFAOYSA-N
XLogP0.45
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

7-(butylcarbamoylamino)heptanoic acid
CID 28786256
1-(cyanomethyl)-3-pentylurea
CID 108864748
6-(3-methoxypropylcarbamoylamino)hexanoic acid
CID 61196708
7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
CID 63959937
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
7-[[2-cyanoethyl(methyl)carbamoyl]amino]heptanoic acid
CID 61183836
7-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]heptanoic acid
CID 61202867
6-acetamidohexanoic acid;methane
CID 163527023
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
6-(but-2-ynoylamino)hexanoic acid
CID 107986364

Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethylcarbamoylamino)hexanoic acid?
The IUPAC name of 6-(cyanomethylcarbamoylamino)hexanoic acid (CID 108864686) is 6-(cyanomethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 6-(cyanomethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 6-(cyanomethylcarbamoylamino)hexanoic acid is N#CCNC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(cyanomethylcarbamoylamino)hexanoic acid?
The InChIKey is XHOIOJSFJRSBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c10-5-7-12-9(15)11-6-3-1-2-4-8(13)14/h1-4,6-7H2,(H,13,14)(H2,11,12,15).
What are the key properties of 6-(cyanomethylcarbamoylamino)hexanoic acid?
6-(cyanomethylcarbamoylamino)hexanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 108864686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).