CID 87950120

C13H17AsN2 — CID 87950120

IUPAC—
SMILES[As]C1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C13H17AsN2/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8H2
InChIKeyHBEZKUWOOCVYCY-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.68
Rot. Bonds2

About CID 87950120

CID 87950120 (PubChem CID 87950120) has the molecular formula C13H17AsN2 and a molecular weight of 276.21 g/mol.

Molecular Properties

Compound NameCID 87950120
PubChem CID87950120
Molecular FormulaC13H17AsN2
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name—
SMILES[As]C1C2CCN(CC2)C1Cc1cccnc1
InChIInChI=1S/C13H17AsN2/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8H2
InChIKeyHBEZKUWOOCVYCY-UHFFFAOYSA-N
XLogP1.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 52988001
3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 71147626
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
CID 141325762
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045
3-methyl-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 10088711
2-methylsulfanyl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10429064
(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
2-methyl-3-phenyl-N-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 66669608
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910

Frequently Asked Questions

What is the IUPAC name of CID 87950120?
The IUPAC name of CID 87950120 (CID 87950120) is not available.
What is the SMILES notation for CID 87950120?
The canonical SMILES for CID 87950120 is [As]C1C2CCN(CC2)C1Cc1cccnc1.
What is the InChIKey of CID 87950120?
The InChIKey is HBEZKUWOOCVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17AsN2/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8H2.
What are the key properties of CID 87950120?
CID 87950120 has a molecular weight of 276.21 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87950120 is sourced from PubChem (CID 87950120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).