N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide

C12H13N3O2 — CID 145427055

IUPACN-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide
SMILESCCCC(C=O)N(C=O)c1cc(C#N)ccn1
InChIInChI=1S/C12H13N3O2/c1-2-3-11(8-16)15(9-17)12-6-10(7-13)4-5-14-12/h4-6,8-9,11H,2-3H2,1H3
InChIKeyPSCNDGYFBGPWAT-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.28
Rot. Bonds6

About N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide

N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide (PubChem CID 145427055) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide.

Molecular Properties

Compound NameN-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide
PubChem CID145427055
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide
SMILESCCCC(C=O)N(C=O)c1cc(C#N)ccn1
InChIInChI=1S/C12H13N3O2/c1-2-3-11(8-16)15(9-17)12-6-10(7-13)4-5-14-12/h4-6,8-9,11H,2-3H2,1H3
InChIKeyPSCNDGYFBGPWAT-UHFFFAOYSA-N
XLogP1.28
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide?
The IUPAC name of N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide (CID 145427055) is N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide.
What is the SMILES notation for N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide?
The canonical SMILES for N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide is CCCC(C=O)N(C=O)c1cc(C#N)ccn1.
What is the InChIKey of N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide?
The InChIKey is PSCNDGYFBGPWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-3-11(8-16)15(9-17)12-6-10(7-13)4-5-14-12/h4-6,8-9,11H,2-3H2,1H3.
What are the key properties of N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide?
N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide has a molecular weight of 231.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-pyridinyl)-N-(1-oxopentan-2-yl)formamide is sourced from PubChem (CID 145427055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).