6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile

C12H10Cl2N4 — CID 133380342

IUPAC6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
SMILESCn1c(CNc2ccc(C#N)cn2)cc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N4/c1-18-9(4-10(13)12(18)14)7-17-11-3-2-8(5-15)6-16-11/h2-4,6H,7H2,1H3,(H,16,17)
InChIKeyOWEXQWIZBJHWFA-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.21
Rot. Bonds3

About 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile

6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile (PubChem CID 133380342) has the molecular formula C12H10Cl2N4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
PubChem CID133380342
Molecular FormulaC12H10Cl2N4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
SMILESCn1c(CNc2ccc(C#N)cn2)cc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N4/c1-18-9(4-10(13)12(18)14)7-17-11-3-2-8(5-15)6-16-11/h2-4,6H,7H2,1H3,(H,16,17)
InChIKeyOWEXQWIZBJHWFA-UHFFFAOYSA-N
XLogP3.21
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile (CID 133380342) is 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile is Cn1c(CNc2ccc(C#N)cn2)cc(Cl)c1Cl.
What is the InChIKey of 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The InChIKey is OWEXQWIZBJHWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4/c1-18-9(4-10(13)12(18)14)7-17-11-3-2-8(5-15)6-16-11/h2-4,6H,7H2,1H3,(H,16,17).
What are the key properties of 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile has a molecular weight of 281.15 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 133380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).