4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile

C18H14ClN3O — CID 100773935

IUPAC4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Oc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C18H14ClN3O/c19-14-7-4-8-16(9-14)23-18-17(21)10-15(11-20)22(18)12-13-5-2-1-3-6-13/h1-10H,12,21H2
InChIKeyIEXOZLWXHXMPSM-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.44
Rot. Bonds4

About 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile

4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile (PubChem CID 100773935) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
PubChem CID100773935
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(Oc2cccc(Cl)c2)n1Cc1ccccc1
InChIInChI=1S/C18H14ClN3O/c19-14-7-4-8-16(9-14)23-18-17(21)10-15(11-20)22(18)12-13-5-2-1-3-6-13/h1-10H,12,21H2
InChIKeyIEXOZLWXHXMPSM-UHFFFAOYSA-N
XLogP4.44
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-[(2,4-dichlorophenyl)methyl]-5-phenoxypyrrole-2-carbonitrile
CID 100773363
4-amino-1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774427
4-amino-1-benzyl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 100772693
4-amino-1-benzyl-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772785
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423
4-amino-5-(3-methoxyphenoxy)-1-(naphthalen-1-ylmethyl)pyrrole-2-carbonitrile
CID 100774435
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-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
4-amino-1-[(3-chlorophenyl)methyl]indole-2-carbonitrile
CID 69128972
4-amino-1-butyl-5-(3-methylphenoxy)pyrrole-2-carbonitrile
CID 100773534

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile (CID 100773935) is 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile is N#Cc1cc(N)c(Oc2cccc(Cl)c2)n1Cc1ccccc1.
What is the InChIKey of 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile?
The InChIKey is IEXOZLWXHXMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c19-14-7-4-8-16(9-14)23-18-17(21)10-15(11-20)22(18)12-13-5-2-1-3-6-13/h1-10H,12,21H2.
What are the key properties of 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile?
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile has a molecular weight of 323.78 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile is sourced from PubChem (CID 100773935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).