methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate

C18H13N3O2 — CID 66995130

IUPACmethyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(-c3cc[nH]c3)c(C#N)c2)c1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)13-5-7-21-17(9-13)12-2-3-16(15(8-12)10-19)14-4-6-20-11-14/h2-9,11,20H,1H3
InChIKeyFEDFTVWSIIKFAQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.40
Rot. Bonds3

About methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate

methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate (PubChem CID 66995130) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate
PubChem CID66995130
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(-c3cc[nH]c3)c(C#N)c2)c1
InChIInChI=1S/C18H13N3O2/c1-23-18(22)13-5-7-21-17(9-13)12-2-3-16(15(8-12)10-19)14-4-6-20-11-14/h2-9,11,20H,1H3
InChIKeyFEDFTVWSIIKFAQ-UHFFFAOYSA-N
XLogP3.40
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate (CID 66995130) is methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(-c3cc[nH]c3)c(C#N)c2)c1.
What is the InChIKey of methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate?
The InChIKey is FEDFTVWSIIKFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-23-18(22)13-5-7-21-17(9-13)12-2-3-16(15(8-12)10-19)14-4-6-20-11-14/h2-9,11,20H,1H3.
What are the key properties of methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate?
methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-4-(1H-pyrrol-3-yl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 66995130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).