2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile

C12H10FN3O — CID 82289058

IUPAC2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C12H10FN3O/c1-17-11-3-2-7(4-9(11)13)10-5-8(6-14)12(15)16-10/h2-5,16H,15H2,1H3
InChIKeyJAHDDMMKKFAPLM-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.28
Rot. Bonds2

About 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile

2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile (PubChem CID 82289058) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile
PubChem CID82289058
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F
InChIInChI=1S/C12H10FN3O/c1-17-11-3-2-7(4-9(11)13)10-5-8(6-14)12(15)16-10/h2-5,16H,15H2,1H3
InChIKeyJAHDDMMKKFAPLM-UHFFFAOYSA-N
XLogP2.28
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile (CID 82289058) is 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile is COc1ccc(-c2cc(C#N)c(N)[nH]2)cc1F.
What is the InChIKey of 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is JAHDDMMKKFAPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-17-11-3-2-7(4-9(11)13)10-5-8(6-14)12(15)16-10/h2-5,16H,15H2,1H3.
What are the key properties of 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile?
2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 231.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-fluoro-4-methoxyphenyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 82289058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).