4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile

C18H13Cl2N3O — CID 100773363

IUPAC4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O/c19-13-7-6-12(16(20)8-13)11-23-14(10-21)9-17(22)18(23)24-15-4-2-1-3-5-15/h1-9H,11,22H2
InChIKeyIXSCNYYZBXZDOR-UHFFFAOYSA-N
MW358.23 g/mol
LogP5.09
Rot. Bonds4

About 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile

4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile (PubChem CID 100773363) has the molecular formula C18H13Cl2N3O and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
PubChem CID100773363
Molecular FormulaC18H13Cl2N3O
Molecular Weight358.23 g/mol
Exact Mass357.04
IUPAC Name4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2N3O/c19-13-7-6-12(16(20)8-13)11-23-14(10-21)9-17(22)18(23)24-15-4-2-1-3-5-15/h1-9H,11,22H2
InChIKeyIXSCNYYZBXZDOR-UHFFFAOYSA-N
XLogP5.09
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.23
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772713
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
4-amino-5-(2-chlorophenoxy)-1-ethylpyrrole-2-carbonitrile
CID 100773756
4-amino-1-[(2-chlorophenyl)methyl]-5-(4-chlorophenyl)sulfanylpyrrole-2-carbonitrile
CID 100775357
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
4-amino-1-ethyl-5-(4-fluorophenoxy)pyrrole-2-carbonitrile
CID 100774114
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
2-amino-1-[(2,4-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 71670443

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile (CID 100773363) is 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile is N#Cc1cc(N)c(Oc2ccccc2)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile?
The InChIKey is IXSCNYYZBXZDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O/c19-13-7-6-12(16(20)8-13)11-23-14(10-21)9-17(22)18(23)24-15-4-2-1-3-5-15/h1-9H,11,22H2.
What are the key properties of 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile?
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile has a molecular weight of 358.23 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile is sourced from PubChem (CID 100773363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).