4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

C12H11ClN4 — CID 103202815

IUPAC4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2cccnc2Cl)cc1C#N
InChIInChI=1S/C12H11ClN4/c1-17-8-9(5-10(17)6-14)7-16-11-3-2-4-15-12(11)13/h2-5,8,16H,7H2,1H3
InChIKeyCTQAFOYLCYSSFC-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.56
Rot. Bonds3

About 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202815) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202815
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNc2cccnc2Cl)cc1C#N
InChIInChI=1S/C12H11ClN4/c1-17-8-9(5-10(17)6-14)7-16-11-3-2-4-15-12(11)13/h2-5,8,16H,7H2,1H3
InChIKeyCTQAFOYLCYSSFC-UHFFFAOYSA-N
XLogP2.56
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
4-[(4-bromo-2-chloroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202692
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488
5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847
1-methyl-4-[(1,3-thiazol-2-ylamino)methyl]pyrrole-2-carbonitrile
CID 103203387
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
1-methyl-4-[(quinolin-8-ylmethylamino)methyl]pyrrole-2-carbonitrile
CID 103203473
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
2-chloro-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43689842
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103202815) is 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNc2cccnc2Cl)cc1C#N.
What is the InChIKey of 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is CTQAFOYLCYSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-17-8-9(5-10(17)6-14)7-16-11-3-2-4-15-12(11)13/h2-5,8,16H,7H2,1H3.
What are the key properties of 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).