2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile

C11H12N4O — CID 83132280

IUPAC2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile
SMILESCC(O)c1ccc(N(CC#N)CC#N)cn1
InChIInChI=1S/C11H12N4O/c1-9(16)11-3-2-10(8-14-11)15(6-4-12)7-5-13/h2-3,8-9,16H,6-7H2,1H3
InChIKeyNUUPRMQFCQNWBD-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.99
Rot. Bonds4

About 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile

2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile (PubChem CID 83132280) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile
PubChem CID83132280
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile
SMILESCC(O)c1ccc(N(CC#N)CC#N)cn1
InChIInChI=1S/C11H12N4O/c1-9(16)11-3-2-10(8-14-11)15(6-4-12)7-5-13/h2-3,8-9,16H,6-7H2,1H3
InChIKeyNUUPRMQFCQNWBD-UHFFFAOYSA-N
XLogP0.99
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile (CID 83132280) is 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile is CC(O)c1ccc(N(CC#N)CC#N)cn1.
What is the InChIKey of 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile?
The InChIKey is NUUPRMQFCQNWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-9(16)11-3-2-10(8-14-11)15(6-4-12)7-5-13/h2-3,8-9,16H,6-7H2,1H3.
What are the key properties of 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile?
2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile has a molecular weight of 216.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[6-(1-hydroxyethyl)-3-pyridinyl]amino]acetonitrile is sourced from PubChem (CID 83132280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).