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

C12H10Cl2N4 — CID 133380381

IUPAC2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
SMILESCn1c(CNc2ncccc2C#N)cc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N4/c1-18-9(5-10(13)11(18)14)7-17-12-8(6-15)3-2-4-16-12/h2-5H,7H2,1H3,(H,16,17)
InChIKeyVNEDLPALPWOKLS-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.21
Rot. Bonds3

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

2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile (PubChem CID 133380381) has the molecular formula C12H10Cl2N4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
PubChem CID133380381
Molecular FormulaC12H10Cl2N4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile
SMILESCn1c(CNc2ncccc2C#N)cc(Cl)c1Cl
InChIInChI=1S/C12H10Cl2N4/c1-18-9(5-10(13)11(18)14)7-17-12-8(6-15)3-2-4-16-12/h2-5H,7H2,1H3,(H,16,17)
InChIKeyVNEDLPALPWOKLS-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 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile (CID 133380381) is 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile is Cn1c(CNc2ncccc2C#N)cc(Cl)c1Cl.
What is the InChIKey of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
The InChIKey is VNEDLPALPWOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4/c1-18-9(5-10(13)11(18)14)7-17-12-8(6-15)3-2-4-16-12/h2-5H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile?
2-[(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 2-[(4,5-dichloro-1-methylpyrrol-2-yl)methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 133380381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).