1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid

C10H19N3O4S — CID 11521954

IUPAC1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N#CCNC(=O)C1(N)CCCCC1
InChIInChI=1S/C9H15N3O.CH4O3S/c10-6-7-12-8(13)9(11)4-2-1-3-5-9;1-5(2,3)4/h1-5,7,11H2,(H,12,13);1H3,(H,2,3,4)
InChIKeyCRBBAAIFAPYYLT-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.21
Rot. Bonds2

About 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid

1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid (PubChem CID 11521954) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid
PubChem CID11521954
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N#CCNC(=O)C1(N)CCCCC1
InChIInChI=1S/C9H15N3O.CH4O3S/c10-6-7-12-8(13)9(11)4-2-1-3-5-9;1-5(2,3)4/h1-5,7,11H2,(H,12,13);1H3,(H,2,3,4)
InChIKeyCRBBAAIFAPYYLT-UHFFFAOYSA-N
XLogP-0.21
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid?
The IUPAC name of 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid (CID 11521954) is 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid.
What is the SMILES notation for 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid?
The canonical SMILES for 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid is CS(=O)(=O)O.N#CCNC(=O)C1(N)CCCCC1.
What is the InChIKey of 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid?
The InChIKey is CRBBAAIFAPYYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O.CH4O3S/c10-6-7-12-8(13)9(11)4-2-1-3-5-9;1-5(2,3)4/h1-5,7,11H2,(H,12,13);1H3,(H,2,3,4).
What are the key properties of 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid?
1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid has a molecular weight of 277.35 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(cyanomethyl)cyclohexane-1-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11521954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).