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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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(2-methoxyethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 45267757
4-Chloro-2-[(oxolan-3-ylmethyl)amino]benzonitrile
CID 43681666
Methyl 3-(3-chloro-4-cyanoanilino)pyrrolidine-1-carboxylate
CID 71996057
2-Chloro-6-(2,2-dimethoxyethylamino)benzonitrile
CID 2805525
2-Chloro-6-[(1-morpholin-4-ylcyclohexyl)methylamino]benzonitrile
CID 8107176
2-Chloro-4-[1-(oxolan-3-yl)ethylamino]benzonitrile
CID 113483348
2-chloro-6-[(2S)-2-methyl-1,4-oxazepan-4-yl]benzonitrile
CID 124465258
2-[(4-Benzylmorpholin-2-yl)methylamino]-6-chlorobenzonitrile
CID 17436865
2-fluoro-6-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
CID 43598953
2-Chloro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 55149483
2-Chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]benzonitrile
CID 60731030
5-fluoro-2-[[(4S)-4-methoxypyrrolidin-3-yl]amino]benzonitrile
CID 63673302

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).