methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate

C19H14ClN3O3 — CID 168547279

IUPACmethyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN3O3/c1-25-19(24)18-17(22)12(10-21)11-23(18)15-7-2-3-8-16(15)26-14-6-4-5-13(20)9-14/h2-9,11H,22H2,1H3
InChIKeyOHDCVCZZVUJBFQ-UHFFFAOYSA-N
MW367.79 g/mol
LogP4.16
Rot. Bonds4

About methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547279) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547279
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Namemethyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1Oc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN3O3/c1-25-19(24)18-17(22)12(10-21)11-23(18)15-7-2-3-8-16(15)26-14-6-4-5-13(20)9-14/h2-9,11H,22H2,1H3
InChIKeyOHDCVCZZVUJBFQ-UHFFFAOYSA-N
XLogP4.16
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[4-(3-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239
methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546931
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547279) is methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1Oc1cccc(Cl)c1.
What is the InChIKey of methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is OHDCVCZZVUJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-25-19(24)18-17(22)12(10-21)11-23(18)15-7-2-3-8-16(15)26-14-6-4-5-13(20)9-14/h2-9,11H,22H2,1H3.
What are the key properties of methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 367.79 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).