5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile

C13H10BrN3 — CID 78994250

IUPAC5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C13H10BrN3/c14-12-3-4-13(11(6-12)7-15)17-9-10-2-1-5-16-8-10/h1-6,8,17H,9H2
InChIKeySHRPRCSKJWBSOX-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.33
Rot. Bonds3

About 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile

5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile (PubChem CID 78994250) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
PubChem CID78994250
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1cccnc1
InChIInChI=1S/C13H10BrN3/c14-12-3-4-13(11(6-12)7-15)17-9-10-2-1-5-16-8-10/h1-6,8,17H,9H2
InChIKeySHRPRCSKJWBSOX-UHFFFAOYSA-N
XLogP3.33
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43115534
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CID 107533169
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
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5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
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CID 103192963
N-(4-bromo-2-cyanophenyl)pyridine-3-carboxamide
CID 82708795
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
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5-bromo-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
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3-methyl-2-(pyridin-3-ylmethylamino)benzonitrile
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2-[3-[(4-bromo-2-cyanoanilino)methyl]phenoxy]acetamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile (CID 78994250) is 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile is N#Cc1cc(Br)ccc1NCc1cccnc1.
What is the InChIKey of 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile?
The InChIKey is SHRPRCSKJWBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-12-3-4-13(11(6-12)7-15)17-9-10-2-1-5-16-8-10/h1-6,8,17H,9H2.
What are the key properties of 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile?
5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(pyridin-3-ylmethylamino)benzonitrile is sourced from PubChem (CID 78994250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).