4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile

C19H18BrN3O — CID 133458012

IUPAC4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC2CCN(c3ccccc3Br)C2)c1
InChIInChI=1S/C19H18BrN3O/c1-13(24)14-6-7-15(11-21)18(10-14)22-16-8-9-23(12-16)19-5-3-2-4-17(19)20/h2-7,10,16,22H,8-9,12H2,1H3
InChIKeyKCWOOPQKIANZFJ-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.21
Rot. Bonds4

About 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile

4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 133458012) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID133458012
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NC2CCN(c3ccccc3Br)C2)c1
InChIInChI=1S/C19H18BrN3O/c1-13(24)14-6-7-15(11-21)18(10-14)22-16-8-9-23(12-16)19-5-3-2-4-17(19)20/h2-7,10,16,22H,8-9,12H2,1H3
InChIKeyKCWOOPQKIANZFJ-UHFFFAOYSA-N
XLogP4.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile (CID 133458012) is 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile is CC(=O)c1ccc(C#N)c(NC2CCN(c3ccccc3Br)C2)c1.
What is the InChIKey of 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is KCWOOPQKIANZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-13(24)14-6-7-15(11-21)18(10-14)22-16-8-9-23(12-16)19-5-3-2-4-17(19)20/h2-7,10,16,22H,8-9,12H2,1H3.
What are the key properties of 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile?
4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 384.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 133458012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).