3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile

C12H14BrN3 — CID 107425305

IUPAC3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCNC1
InChIInChI=1S/C12H14BrN3/c1-12(2-3-15-8-12)16-11-5-9(7-14)4-10(13)6-11/h4-6,15-16H,2-3,8H2,1H3
InChIKeyYVCZSTJIQHQBBV-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.48
Rot. Bonds2

About 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile

3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile (PubChem CID 107425305) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
PubChem CID107425305
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile
SMILESCC1(Nc2cc(Br)cc(C#N)c2)CCNC1
InChIInChI=1S/C12H14BrN3/c1-12(2-3-15-8-12)16-11-5-9(7-14)4-10(13)6-11/h4-6,15-16H,2-3,8H2,1H3
InChIKeyYVCZSTJIQHQBBV-UHFFFAOYSA-N
XLogP2.48
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile (CID 107425305) is 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile is CC1(Nc2cc(Br)cc(C#N)c2)CCNC1.
What is the InChIKey of 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
The InChIKey is YVCZSTJIQHQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-12(2-3-15-8-12)16-11-5-9(7-14)4-10(13)6-11/h4-6,15-16H,2-3,8H2,1H3.
What are the key properties of 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile?
3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile has a molecular weight of 280.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-methylpyrrolidin-3-yl)amino]benzonitrile is sourced from PubChem (CID 107425305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).