2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile

C12H14ClN3O — CID 62497668

IUPAC2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
SMILESCO[C@H]1CNCC1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-17-12-7-15-6-11(12)16-10-4-2-3-9(13)8(10)5-14/h2-4,11-12,15-16H,6-7H2,1H3/t11?,12-/m0/s1
InChIKeyATMOJHCAGAQISG-KIYNQFGBSA-N
MW251.72 g/mol
LogP1.61
Rot. Bonds3

About 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile

2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile (PubChem CID 62497668) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
PubChem CID62497668
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
SMILESCO[C@H]1CNCC1Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-17-12-7-15-6-11(12)16-10-4-2-3-9(13)8(10)5-14/h2-4,11-12,15-16H,6-7H2,1H3/t11?,12-/m0/s1
InChIKeyATMOJHCAGAQISG-KIYNQFGBSA-N
XLogP1.61
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile (CID 62497668) is 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile is CO[C@H]1CNCC1Nc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ATMOJHCAGAQISG-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-17-12-7-15-6-11(12)16-10-4-2-3-9(13)8(10)5-14/h2-4,11-12,15-16H,6-7H2,1H3/t11?,12-/m0/s1.
What are the key properties of 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile?
2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 251.72 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 62497668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).