2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile

C11H14N4O — CID 98156072

IUPAC2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile
SMILESN#CCN(CC#N)[C@@H]1/C(=N/O)[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14N4O/c12-3-5-15(6-4-13)11-9-2-1-8(7-9)10(11)14-16/h8-9,11,16H,1-2,5-7H2/b14-10+/t8-,9-,11+/m1/s1
InChIKeyHIBBLMZYDSIZLI-AVWKOVAESA-N
MW218.26 g/mol
LogP0.96
Rot. Bonds3

About 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile

2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile (PubChem CID 98156072) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile
PubChem CID98156072
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile
SMILESN#CCN(CC#N)[C@@H]1/C(=N/O)[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H14N4O/c12-3-5-15(6-4-13)11-9-2-1-8(7-9)10(11)14-16/h8-9,11,16H,1-2,5-7H2/b14-10+/t8-,9-,11+/m1/s1
InChIKeyHIBBLMZYDSIZLI-AVWKOVAESA-N
XLogP0.96
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile (CID 98156072) is 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile is N#CCN(CC#N)[C@@H]1/C(=N/O)[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile?
The InChIKey is HIBBLMZYDSIZLI-AVWKOVAESA-N. The full InChI is InChI=1S/C11H14N4O/c12-3-5-15(6-4-13)11-9-2-1-8(7-9)10(11)14-16/h8-9,11,16H,1-2,5-7H2/b14-10+/t8-,9-,11+/m1/s1.
What are the key properties of 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile?
2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile has a molecular weight of 218.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[(1R,2S,3E,4R)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]amino]acetonitrile is sourced from PubChem (CID 98156072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).