5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

C14H16BrN3O — CID 97350219

IUPAC5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](Nc2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O/c1-2-14(19)18-6-5-12(9-18)17-13-4-3-11(15)7-10(13)8-16/h3-4,7,12,17H,2,5-6,9H2,1H3/t12-/m0/s1
InChIKeyARVYSNADSOKNNI-LBPRGKRZSA-N
MW322.21 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile

5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 97350219) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID97350219
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(=O)N1CC[C@H](Nc2ccc(Br)cc2C#N)C1
InChIInChI=1S/C14H16BrN3O/c1-2-14(19)18-6-5-12(9-18)17-13-4-3-11(15)7-10(13)8-16/h3-4,7,12,17H,2,5-6,9H2,1H3/t12-/m0/s1
InChIKeyARVYSNADSOKNNI-LBPRGKRZSA-N
XLogP2.74
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
2-[4-(4-bromo-2-cyanoanilino)piperidin-1-yl]acetamide
CID 75454004
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
5-chloro-2-[[1-(3-methylbutanoyl)piperidin-4-yl]amino]benzonitrile
CID 133305607
2-(4-bromo-2-cyanoanilino)-N-cyclopropylacetamide
CID 82707597
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
4-(4-bromo-2-ethylanilino)piperidine-1-carboxamide
CID 81292473
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile (CID 97350219) is 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is CCC(=O)N1CC[C@H](Nc2ccc(Br)cc2C#N)C1.
What is the InChIKey of 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ARVYSNADSOKNNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-2-14(19)18-6-5-12(9-18)17-13-4-3-11(15)7-10(13)8-16/h3-4,7,12,17H,2,5-6,9H2,1H3/t12-/m0/s1.
What are the key properties of 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile?
5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 322.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(3S)-1-propanoylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 97350219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).