N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide

C13H14N4O — CID 139445996

IUPACN-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide
SMILESN#Cc1cccc(NC=O)c1N1CC2CC1CN2
InChIInChI=1S/C13H14N4O/c14-5-9-2-1-3-12(16-8-18)13(9)17-7-10-4-11(17)6-15-10/h1-3,8,10-11,15H,4,6-7H2,(H,16,18)
InChIKeySAXIUTMBXOMBNN-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.68
Rot. Bonds3

About N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide

N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide (PubChem CID 139445996) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide
PubChem CID139445996
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide
SMILESN#Cc1cccc(NC=O)c1N1CC2CC1CN2
InChIInChI=1S/C13H14N4O/c14-5-9-2-1-3-12(16-8-18)13(9)17-7-10-4-11(17)6-15-10/h1-3,8,10-11,15H,4,6-7H2,(H,16,18)
InChIKeySAXIUTMBXOMBNN-UHFFFAOYSA-N
XLogP0.68
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
CID 148918889
(1S,4S)-2-(4-methylsulfonylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 69074974
(1S,4S)-2-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 71173369
N-(2-cyclopropyl-1-oxo-3H-isoindol-4-yl)formamide
CID 168652997
2-[[[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]amino]benzonitrile
CID 134277938
(1R,4R)-2-pyridin-3-yl-2,5-diazabicyclo[2.2.1]heptane
CID 16748111
2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)benzaldehyde
CID 84784776
(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 10330958
N-(2-cyano-4-iodophenyl)formamide
CID 168650901
2-(6-chloropyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptane;dihydrochloride
CID 146675318
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
(E)-but-2-enedioic acid;2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-nitroquinoline
CID 161274784

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide?
The IUPAC name of N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide (CID 139445996) is N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide.
What is the SMILES notation for N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide?
The canonical SMILES for N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide is N#Cc1cccc(NC=O)c1N1CC2CC1CN2.
What is the InChIKey of N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide?
The InChIKey is SAXIUTMBXOMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-5-9-2-1-3-12(16-8-18)13(9)17-7-10-4-11(17)6-15-10/h1-3,8,10-11,15H,4,6-7H2,(H,16,18).
What are the key properties of N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide?
N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide has a molecular weight of 242.28 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]formamide is sourced from PubChem (CID 139445996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).