1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile

C17H11ClN4O2 — CID 18548818

IUPAC1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(-c2ccc([N+](=O)[O-])c(N)c2)cc1-c1ccccc1Cl
InChIInChI=1S/C17H11ClN4O2/c18-15-4-2-1-3-13(15)14-10-21(9-11(14)8-19)12-5-6-17(22(23)24)16(20)7-12/h1-7,9-10H,20H2
InChIKeyXLKLPYFSHXWWHX-UHFFFAOYSA-N
MW338.75 g/mol
LogP4.16
Rot. Bonds3

About 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile

1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile (PubChem CID 18548818) has the molecular formula C17H11ClN4O2 and a molecular weight of 338.75 g/mol. Its IUPAC name is 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile
PubChem CID18548818
Molecular FormulaC17H11ClN4O2
Molecular Weight338.75 g/mol
Exact Mass338.06
IUPAC Name1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(-c2ccc([N+](=O)[O-])c(N)c2)cc1-c1ccccc1Cl
InChIInChI=1S/C17H11ClN4O2/c18-15-4-2-1-3-13(15)14-10-21(9-11(14)8-19)12-5-6-17(22(23)24)16(20)7-12/h1-7,9-10H,20H2
InChIKeyXLKLPYFSHXWWHX-UHFFFAOYSA-N
XLogP4.16
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile (CID 18548818) is 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile is N#Cc1cn(-c2ccc([N+](=O)[O-])c(N)c2)cc1-c1ccccc1Cl.
What is the InChIKey of 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile?
The InChIKey is XLKLPYFSHXWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O2/c18-15-4-2-1-3-13(15)14-10-21(9-11(14)8-19)12-5-6-17(22(23)24)16(20)7-12/h1-7,9-10H,20H2.
What are the key properties of 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile?
1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile has a molecular weight of 338.75 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 18548818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).