1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile

C14H16BrN3 — CID 82853081

IUPAC1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCN2CCCC21
InChIInChI=1S/C14H16BrN3/c15-11-3-5-12(6-4-11)17-14(10-16)7-9-18-8-1-2-13(14)18/h3-6,13,17H,1-2,7-9H2
InChIKeyQYLBFKXYVHWUGH-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile

1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile (PubChem CID 82853081) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
PubChem CID82853081
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCN2CCCC21
InChIInChI=1S/C14H16BrN3/c15-11-3-5-12(6-4-11)17-14(10-16)7-9-18-8-1-2-13(14)18/h3-6,13,17H,1-2,7-9H2
InChIKeyQYLBFKXYVHWUGH-UHFFFAOYSA-N
XLogP2.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The IUPAC name of 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile (CID 82853081) is 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile.
What is the SMILES notation for 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The canonical SMILES for 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile is N#CC1(Nc2ccc(Br)cc2)CCN2CCCC21.
What is the InChIKey of 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
The InChIKey is QYLBFKXYVHWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-11-3-5-12(6-4-11)17-14(10-16)7-9-18-8-1-2-13(14)18/h3-6,13,17H,1-2,7-9H2.
What are the key properties of 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile?
1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile is sourced from PubChem (CID 82853081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).