3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile

C13H11ClN2O — CID 153398267

IUPAC3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOc1ccc(Cn2ccc(Cl)c2C#N)cc1
InChIInChI=1S/C13H11ClN2O/c1-17-11-4-2-10(3-5-11)9-16-7-6-12(14)13(16)8-15/h2-7H,9H2,1H3
InChIKeyWDULWJDTVGJEPP-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.07
Rot. Bonds3

About 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile

3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 153398267) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID153398267
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile
SMILESCOc1ccc(Cn2ccc(Cl)c2C#N)cc1
InChIInChI=1S/C13H11ClN2O/c1-17-11-4-2-10(3-5-11)9-16-7-6-12(14)13(16)8-15/h2-7H,9H2,1H3
InChIKeyWDULWJDTVGJEPP-UHFFFAOYSA-N
XLogP3.07
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
5,8-dichloro-3-[(4-methoxyphenyl)methoxy]quinoxaline-2-carbonitrile
CID 66572971
1-benzyl-4-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 56598065
2-bromo-5-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyrazine
CID 91800853
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914
1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]pyrrole
CID 134951685
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
7-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]indole;4-[1-[(4-methoxyphenyl)methyl]indol-7-yl]benzonitrile
CID 123968185
1-[(4-methoxyphenyl)methyl]indol-7-amine
CID 114935856
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
2-[(4-methoxyphenyl)methyl]benzotriazole
CID 3828598
2-[1-[(4-methoxyphenyl)methyl]-6-nitroindol-7-yl]acetonitrile
CID 14269764

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile (CID 153398267) is 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile is COc1ccc(Cn2ccc(Cl)c2C#N)cc1.
What is the InChIKey of 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is WDULWJDTVGJEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-17-11-4-2-10(3-5-11)9-16-7-6-12(14)13(16)8-15/h2-7H,9H2,1H3.
What are the key properties of 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile?
3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(4-methoxyphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 153398267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).