2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile

C14H12BrN3 — CID 750178

IUPAC2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C14H12BrN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)
InChIKeyBHBNQCKHNASKND-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.08
Rot. Bonds2

About 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile

2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 750178) has the molecular formula C14H12BrN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID750178
Molecular FormulaC14H12BrN3
Molecular Weight302.18 g/mol
Exact Mass301.02
IUPAC Name2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1
InChIInChI=1S/C14H12BrN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18)
InChIKeyBHBNQCKHNASKND-UHFFFAOYSA-N
XLogP4.08
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile (CID 750178) is 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is BHBNQCKHNASKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3/c1-9-6-10(2)17-14(13(9)8-16)18-12-5-3-4-11(15)7-12/h3-7H,1-2H3,(H,17,18).
What are the key properties of 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile?
2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 302.18 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 750178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).