2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile

C12H11N3O — CID 18792920

IUPAC2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1cccc(-c2c[nH]c(N)c2C#N)c1
InChIInChI=1S/C12H11N3O/c1-16-9-4-2-3-8(5-9)11-7-15-12(14)10(11)6-13/h2-5,7,15H,14H2,1H3
InChIKeyQLLUSUOELFPSGI-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.14
Rot. Bonds2

About 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile

2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 18792920) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID18792920
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1cccc(-c2c[nH]c(N)c2C#N)c1
InChIInChI=1S/C12H11N3O/c1-16-9-4-2-3-8(5-9)11-7-15-12(14)10(11)6-13/h2-5,7,15H,14H2,1H3
InChIKeyQLLUSUOELFPSGI-UHFFFAOYSA-N
XLogP2.14
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile (CID 18792920) is 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile is COc1cccc(-c2c[nH]c(N)c2C#N)c1.
What is the InChIKey of 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is QLLUSUOELFPSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-16-9-4-2-3-8(5-9)11-7-15-12(14)10(11)6-13/h2-5,7,15H,14H2,1H3.
What are the key properties of 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 18792920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).